From 52f8eb8163d9775b762c2476656eef41ce79ea51 Mon Sep 17 00:00:00 2001 From: Sander van den Hoek Date: Mon, 17 Jan 2022 15:10:43 +0100 Subject: [PATCH 1/9] Removed code not belonging to creating model. --- new_model_validator/README.md | 3 - new_model_validator/__init__.py | 0 new_model_validator/compare_models.ipynb | 78 ------------------ new_model_validator/main.py | 44 ---------- new_model_validator/src/__init__.py | 0 new_model_validator/src/main/__init__.py | 0 .../src/main/command_line_parser.py | 53 ------------ .../src/main/consequence_auc.py | 62 -------------- new_model_validator/src/main/global_auc.py | 39 --------- .../src/main/validators/__init__.py | 0 .../src/main/validators/data_validator.py | 10 --- .../src/main/validators/input_validator.py | 20 ----- validation/beta1/iteration_1/consequences.png | Bin 130366 -> 0 bytes validation/beta1/iteration_1/global_auc.png | Bin 73110 -> 0 bytes validation/beta1/iteration_1/violins.png | Bin 153339 -> 0 bytes validation/beta1/iteration_2/consequences.png | Bin 154356 -> 0 bytes validation/beta1/iteration_2/global_auc.png | Bin 76267 -> 0 bytes validation/beta1/iteration_2/violins.png | Bin 204976 -> 0 bytes 18 files changed, 309 deletions(-) delete mode 100644 new_model_validator/README.md delete mode 100644 new_model_validator/__init__.py delete mode 100644 new_model_validator/compare_models.ipynb delete mode 100755 new_model_validator/main.py delete mode 100644 new_model_validator/src/__init__.py delete mode 100644 new_model_validator/src/main/__init__.py delete mode 100644 new_model_validator/src/main/command_line_parser.py delete mode 100644 new_model_validator/src/main/consequence_auc.py delete mode 100644 new_model_validator/src/main/global_auc.py delete mode 100644 new_model_validator/src/main/validators/__init__.py delete mode 100644 new_model_validator/src/main/validators/data_validator.py delete mode 100644 new_model_validator/src/main/validators/input_validator.py delete mode 100644 validation/beta1/iteration_1/consequences.png delete mode 100644 validation/beta1/iteration_1/global_auc.png delete mode 100644 validation/beta1/iteration_1/violins.png delete mode 100644 validation/beta1/iteration_2/consequences.png delete mode 100644 validation/beta1/iteration_2/global_auc.png delete mode 100644 validation/beta1/iteration_2/violins.png diff --git a/new_model_validator/README.md b/new_model_validator/README.md deleted file mode 100644 index 02cc19b..0000000 --- a/new_model_validator/README.md +++ /dev/null @@ -1,3 +0,0 @@ -# New Model Validator - -DO NOT USE, Work In Progress diff --git a/new_model_validator/__init__.py b/new_model_validator/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/new_model_validator/compare_models.ipynb b/new_model_validator/compare_models.ipynb deleted file mode 100644 index 5be3648..0000000 --- a/new_model_validator/compare_models.ipynb +++ /dev/null @@ -1,78 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "outputs": [ - { - "data": { - "text/plain": "", - "text/html": "" - }, - "metadata": {}, - "output_type": "display_data" - } - ], - "source": [ - "# Setting notebook to maximum screen width.\n", - "\n", - "from IPython.core.display import display, HTML\n", - "display(HTML(\"\"))" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } - }, - { - "cell_type": "code", - "execution_count": 1, - "metadata": { - "collapsed": true, - "pycharm": { - "name": "#%%\n" - } - }, - "outputs": [], - "source": [ - "# Imports\n", - "\n", - "import pandas as pd\n", - "from matplotlib import pyplot as plt" - ] - }, - { - "cell_type": "markdown", - "source": [ - "TODO: neem non-coding (geen gen symbool) mee in de type variant vergelijking (als mogelijk)\n", - "#" - ], - "metadata": { - "collapsed": false - } - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 2 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython2", - "version": "2.7.6" - } - }, - "nbformat": 4, - "nbformat_minor": 0 -} \ No newline at end of file diff --git a/new_model_validator/main.py b/new_model_validator/main.py deleted file mode 100755 index 6944441..0000000 --- a/new_model_validator/main.py +++ /dev/null @@ -1,44 +0,0 @@ -#!/usr/bin/env python3 - -import pickle - -import pandas as pd - -from src.main.global_auc import GlobalAUC -from src.main.consequence_auc import ConsequenceAUC -from src.main.command_line_parser import CommandLineParser -from src.main.validators.data_validator import DataValidator -from src.main.validators.input_validator import InputValidator - -def main(): - print('Parsing command line.') - clp = CommandLineParser() - input_old_model = clp.get_argument('input_old_model_data') - input_new_model = clp.get_argument('input_new_model_data') - output = clp.get_argument('output') - - print('Validating input arguments.') - validator = InputValidator() - validator.validate_data(input_old_model) - validator.validate_data(input_new_model) - validator.validate_output(output) - print('Arguments passed.') - - print('Loading data.') - old_data = pd.read_csv(input_old_model, sep='\t') - new_data = pd.read_csv(input_new_model, sep='\t') - - print('Validating data.') - validator = DataValidator() - validator.validate_capice_data(old_data) - validator.validate_capice_data(new_data) - - print('Plotting results.') - module = GlobalAUC(input_old_model, input_new_model, output) - module.compare(old_data, new_data) - module = ConsequenceAUC(input_old_model, input_new_model, output) - module.compare(old_data, new_data) - - -if __name__ == '__main__': - main() diff --git a/new_model_validator/src/__init__.py b/new_model_validator/src/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/new_model_validator/src/main/__init__.py b/new_model_validator/src/main/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/new_model_validator/src/main/command_line_parser.py b/new_model_validator/src/main/command_line_parser.py deleted file mode 100644 index 51ae2de..0000000 --- a/new_model_validator/src/main/command_line_parser.py +++ /dev/null @@ -1,53 +0,0 @@ -import argparse - - -class CommandLineParser: - def __init__(self): - parser = self._create_argument_parser() - self.arguments = parser.parse_args() - - def _create_argument_parser(self): - parser = argparse.ArgumentParser( - prog='Compare models', - description='Final stage of creating a new CAPICE models to see how the model performs' - 'compared to the last generation of published CAPICE models.' - ) - required = parser.add_argument_group('Required arguments') - - required.add_argument( - '-i_old', - '--input_old_model_data', - nargs=1, - type=str, - required=True, - help='The merged output validation data model of the old (last generation) published ' - 'CAPICE model. Merged with their true binarized labels and consequence.' - ) - - required.add_argument( - '-i_new', - '--input_new_model_data', - nargs=1, - type=str, - required=True, - help='The merged output validation data model of the new CAPICE model. ' - 'Merged with their true binarized labels and consequence.' - ) - - required.add_argument( - '-o', - '--output', - nargs=1, - type=str, - required=True, - help='The output directory of where the generated pictures should be placed.' - ) - - return parser - - def get_argument(self, argument): - value = None - if self.arguments is not None and argument in self.arguments: - # Element 0 since the arguments are packed in a list - value = getattr(self.arguments, argument)[0] - return value diff --git a/new_model_validator/src/main/consequence_auc.py b/new_model_validator/src/main/consequence_auc.py deleted file mode 100644 index 21806cc..0000000 --- a/new_model_validator/src/main/consequence_auc.py +++ /dev/null @@ -1,62 +0,0 @@ -import os -import math - -import numpy as np -import pandas as pd -from matplotlib import pyplot as plt -from sklearn.metrics import roc_auc_score - - -class ConsequenceAUC: - def __init__(self, old_model_path, new_model_path, output): - self.old = os.path.abspath(old_model_path) - self.new = os.path.abspath(new_model_path) - self.output = output - self.rounding = 4 - - def compare(self, old_model_data: pd.DataFrame, new_model_data: pd.DataFrame): - consequences = list(old_model_data['Consequence'].unique()) - ncols = 4 - n_consequences = len(consequences) - if n_consequences <= ncols: - row_cols = (1, ncols) - else: - row_cols = (math.ceil(n_consequences / ncols), ncols) - index = 1 - plt.figure(figsize=(20, 40)) - for n, consequence in enumerate(consequences): - if consequence not in list(new_model_data['Consequence'].unique()): - continue - subset_old = old_model_data[old_model_data['Consequence'] == consequence] - try: - auc_old = roc_auc_score( - y_true=subset_old['binarized_label'], - y_score=subset_old['score'] - ) - except ValueError: - auc_old = np.nan - subset_new = new_model_data[new_model_data['Consequence'] == consequence] - try: - auc_new = roc_auc_score( - y_true=subset_new['binarized_label'], - y_score=subset_new['score'] - ) - except ValueError: - auc_new = np.nan - ax = plt.subplot(row_cols[0], row_cols[1], index) - ax.bar(1, auc_old, label=f'Old AUC: {round(auc_old, self.rounding)}', color='red') - ax.bar(2, auc_new, label=f'New AUC: {round(auc_new, self.rounding)}', color='blue') - ax.set_xlim(0.0, 3.0) - ax.set_ylim(0.0, 1.0) - title = '\n'.join(consequence.split('&')) - ax.set_title(f'{title}') - ax.legend(loc='lower right') - ax.set_xticks([1, 2], ['Old', 'New']) - index += 1 - plt.suptitle( - f'AUC per consequence plots, comparing old with new.\n' - f'Old: {self.old}\n' - f'New: {self.new}\n') - plt.tight_layout(pad=2.0) - export_path = os.path.join(self.output, 'consequences.png') - plt.savefig(export_path) diff --git a/new_model_validator/src/main/global_auc.py b/new_model_validator/src/main/global_auc.py deleted file mode 100644 index 837fa05..0000000 --- a/new_model_validator/src/main/global_auc.py +++ /dev/null @@ -1,39 +0,0 @@ -import os - -import pandas as pd -from matplotlib import pyplot as plt -from sklearn.metrics import roc_curve, auc - - -class GlobalAUC: - def __init__(self, old_model_data_path, new_model_data_path, output): - self.old = os.path.abspath(old_model_data_path) - self.new = os.path.abspath(new_model_data_path) - self.output = output - self.rounding = 4 - - def compare(self, old_model_data: pd.DataFrame, new_model_data: pd.DataFrame): - fpr_old, tpr_old, _ = roc_curve( - y_true=old_model_data['binarized_label'], - y_score=old_model_data['score'] - ) - auc_old = round(auc(fpr_old, tpr_old), self.rounding) - - fpr_new, tpr_new, _ = roc_curve( - y_true=new_model_data['binarized_label'], - y_score=new_model_data['score'] - ) - auc_new = round(auc(fpr_new, tpr_new), self.rounding) - - fig, axes = plt.subplots(1, 1, figsize=(20, 8)) - axes.plot(fpr_old, tpr_old, color='red', label=f'Old (AUC={auc_old})') - axes.plot(fpr_new, tpr_new, color='blue', label=f'New (AUC={auc_new})') - axes.set_xlim([0.0, 1.05]) - axes.set_ylim([0.0, 1.05]) - axes.set_xlabel('False Positive Rate') - axes.set_ylabel('True Positive Rate') - axes.legend(loc='lower right') - fig.suptitle('Global AUC comparison between old and new models.') - axes.set_title(f'Old: {self.old}\nNew: {self.new}') - export_path = os.path.join(self.output, 'global_auc.png') - plt.savefig(export_path) diff --git a/new_model_validator/src/main/validators/__init__.py b/new_model_validator/src/main/validators/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/new_model_validator/src/main/validators/data_validator.py b/new_model_validator/src/main/validators/data_validator.py deleted file mode 100644 index 4ffef83..0000000 --- a/new_model_validator/src/main/validators/data_validator.py +++ /dev/null @@ -1,10 +0,0 @@ -import pandas as pd - - -class DataValidator: - @staticmethod - def validate_capice_data(data: pd.DataFrame): - required_columns = ['score', 'binarized_label', 'Consequence'] - for column in required_columns: - if column not in data.columns: - raise KeyError(f'Required column {column} not found in dataset.') diff --git a/new_model_validator/src/main/validators/input_validator.py b/new_model_validator/src/main/validators/input_validator.py deleted file mode 100644 index 9724bc2..0000000 --- a/new_model_validator/src/main/validators/input_validator.py +++ /dev/null @@ -1,20 +0,0 @@ -import os - - -class InputValidator: - def validate_data(self, file_path): - self._validate_file_exist(file_path) - if not file_path.endswith('.tsv.gz'): - raise FileNotFoundError(f'File {file_path} is not a pickled model file!') - - @staticmethod - def validate_output(output_path): - if not os.path.isdir(output_path): - raise OSError('Given output argument is not a directory!') - if not os.access(output_path, os.W_OK): - raise OSError('Given output directory is not writable!') - - @staticmethod - def _validate_file_exist(path): - if not os.path.isfile(path): - raise FileNotFoundError(f'File {path} not found!') diff --git 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15:48:48 +0100 Subject: [PATCH 2/9] - Removed unused run_train.sh - Removed deprecated (since VEP105) run_vep.sh (might return) - Updated README.md for clarity and typos - Updated train_data_creator to now make a single new directory if it doesn't exist yet (parent still has to exist). --- README.md | 88 ++++++----- train_data_creator/README.md | 4 +- train_data_creator/main.py | 2 +- .../src/main/validators/input_validator.py | 19 ++- .../test/validators/test_input_validator.py | 17 +- utility_scripts/run_train.sh | 144 ----------------- utility_scripts/run_vep.sh | 147 ------------------ 7 files changed, 81 insertions(+), 340 deletions(-) delete mode 100644 utility_scripts/run_train.sh delete mode 100755 utility_scripts/run_vep.sh diff --git a/README.md b/README.md index bafc835..0cadaa0 100644 --- a/README.md +++ b/README.md @@ -28,9 +28,18 @@ ease. ### utility_scripts utility_scripts contains a couple of bash scripts for ease of use, which include but are not limited to lifting over -variants to GRCh38, running VEP104 and converting a VEP output VCF to TSV. These scripts could be used, mostly on the -GCC Gearshift cluster, but are not at all fully required except for the vep_to_tsv.sh. The vep_to_tsv.sh converts the -VEP output VCF back to TSV with all required columns (added features or removed features still require manual handling). +variants to GRCh38, running VEP104 and converting a VEP VCF output to TSV. +It is advised to use these scripts as they maintain a level of consistency throughout the lifespan of CAPICE. + +- liftover_variants.sh: + +The script liftover_variants.sh converts a VCF containing GRCh37 variants to GRCh38 variants. + +- vep_to_tsv.sh: + +The vep_to_tsv.sh converts the VEP output VCF back to TSV with all required columns +(added features or removed features have to be manually added and/or removed according to the decisions made. +For instance, if feature `CADD_score` is added, within the pre_header `\tCADD_score` has to be added, according to the column name the new feature has.). ## Usage @@ -40,43 +49,46 @@ _(For a more detailed explanation on creating the train-test and validation data train_data_creator)_ 1. Make new CAPICE release, containing added or removed processors and/or code changes supporting a new model. -2. Download latest non-public VKGL (GCC cluster /apps/data/VKGL) +2. Download latest non-public GRCh37 VKGL (GCC cluster `/apps/data/VKGL`) and [Clinvar](https://ftp.ncbi.nlm.nih.gov/pub/clinvar/vcf_GRCh37/) datasets. -3. Use train_data_creator to create a train-test and validation VCFs. +3. Use [train_data_creator](./train_data_creator/README.md) to create a train-test and validation VCFs. 4. Make capice-resources GitHub release. 5. Attach both train-test and validation VCFs to capice-resources release. -6. Use GCC cluster to annotate the VCF files (optional addition when comparing an XGBoost 0.71.1 model to a new model: upload the validation.vcf to CADD1.4-GRCh37 for annotation). -7. Lift over not-annotated VCFs to GRCh38. -8. VEP annotate GRCh38 VCFs (optional addition when comparing an XGBoost 0.71.1 model to a new model: upload the validation.vcf to CADD1.4-GRCh38 for annotation). -9. (Optional when new feature is introduced or removed) Add (or remove) feature to pre_header in bash - script `vep_to_tsv.sh`. -10. Convert VEP annotated VCFs back to TSV. -11. Process TSV (GRCh37): -12. Dropping duplicates (duplicated over all columns). -13. Dropping variants without genes. -14. Dropping variants where the genes from ID and SYMBOL mismatch. -15. Add back binarized_label and sample_weight from ID. -16. Drop variants without binarized_label (sample_weight is not necessary). -17. Drop variants that do not have a binarized_label of either 0.0 or 1.0. -18. Drop variants that do not have a sample_weight of 0.8, 0.9 or 1.0. -19. Drop the ID and (if present) gnomAD_AF columns. -20. Export to TSV. -21. Repeat for validation (GRCh37). -22. Repeat for train-test and validation (GRCh38), __but__ additionally process the chromosome column to have the column +6. Download the latest VEP release from the [Molgenis Cloud](https://download.molgeniscloud.org/downloads/vip/images/) +7. Use the singularity image, combined with the latest VEP cache to annotate the VCF files. +8. (Optional for XGBoost 0.72.1 models) Upload the validation.vcf to CADD1.4-GRCh37 for annotation. +9. Lift over not-annotated VCFs to GRCh38. +10. Use the VEP singularity image to annotate the GRCh38 VCF files. +11. (Optional for XGBoost 0.71.1 models) Upload the validation.vcf to CADD1.4-GRCh38 for annotation. +12. (Optional when new feature is introduced or removed) Add (or remove) feature to pre_header in bash + script `vep_to_tsv.sh`. +13. Convert VEP annotated VCFs back to TSV. +14. Process TSV (GRCh37): +15. Dropping duplicates (duplicated over all columns). +16. Dropping variants without genes. +17. Dropping variants where the genes from ID and SYMBOL mismatch. +18. Add back binarized_label and sample_weight from ID. +19. Drop variants without binarized_label (sample_weight is not necessary). +20. Drop variants that do not have a binarized_label of either 0.0 or 1.0. +21. Drop variants that do not have a sample_weight of 0.8, 0.9 or 1.0. +22. Drop the ID and (if present) gnomAD_AF columns. +23. Export to TSV. +24. Repeat for validation (GRCh37). +25. Repeat for train-test and validation (GRCh38), __but__ additionally process the chromosome column to have the column only contain 1 through 22, X, Y and MT. -23. Update imputing JSON accordingly to the newly features added and/or removed. -24. Train new model with processed train-test TSV. -25. Attach new models to CAPICE release. -26. Use new model to generate CAPICE results file of the validation TSV. -27. Use old model to generate CAPICE results file of the same validation TSV. -28. Merge old results with new results, in combination with their true original binarized label and Consequence (true original label and Consequence can be obtained from the VEP output VCF/TSV, combination of the ID column and Consequence column). -29. Plot global AUC comparison between old and new results and violinplot comparison between old and new scores. -30. Repeat step 23 but for each and every Consequence. -31. Export plots to the validation directory, following the release structure. +26. Update imputing JSON accordingly to the newly features added and/or removed. +27. Train new model with processed train-test TSV. +28. Attach new models to CAPICE release. +29. Use new model to generate CAPICE results file of the validation TSV. +30. Use old model to generate CAPICE results file of the same validation TSV. +31. Merge old results with new results, in combination with their true original binarized label and Consequence (true original label and Consequence can be obtained from the VEP output VCF/TSV, combination of the ID column and Consequence column). +32. Plot global AUC comparison between old and new results and violinplot comparison between old and new scores. +33. Repeat step 23 but for each and every Consequence. +34. Export plots to the validation directory, following the release structure. ## Making train-test and validation VCF files -Download the latest non-public VKGL (GCC /apps/data/VKGL/GRCh37/vkgl_consensus_*.tsv) +Download the latest non-public GRCh37 VKGL (GCC `/apps/data/VKGL/GRCh37/vkgl_consensus_*.tsv`) and [Clinvar](https://ftp.ncbi.nlm.nih.gov/pub/clinvar/vcf_GRCh37/) datasets and simply supply them to main.py within train_data_creator. For further details, use `python3 main.py -h` or refer to the README in the train_data_creator module. @@ -273,15 +285,16 @@ auc_new = round(roc_auc_score(merge['binarized_label'], merge['score_new']), 4) ax_auc = fig_auc.add_subplot(nrows, ncols, index) ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') -ax_auc.set_title('Global') +ax_auc.set_title(f'Global (n={merge.shape[0]})') ax_auc.set_xticks([1, 2], ['Old', 'New']) ax_auc.set_xlim(0.0, 3.0) ax_auc.set_ylim(0.0, 1.0) +ax_auc.legend(loc='lower right') # Plotting Violinplot for global ax_vio = fig_vio.add_subplot(nrows, ncols, index) ax_vio.violinplot(merge[['score_old', 'binarized_label', 'score_new']]) -ax_vio.set_title('Global') +ax_vio.set_title(f'Global (n={merge.shape[0]})') ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) ax_vio.set_xlim(0.0, 4.0) ax_vio.set_ylim(0.0, 1.0) @@ -310,15 +323,16 @@ for consequence in consequences: ax_auc = fig_auc.add_subplot(nrows, ncols, index) ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') - ax_auc.set_title(consequence) + ax_auc.set_title(f'{consequence} (n={subset.shape[0]})') ax_auc.set_xticks([1, 2], ['Old', 'New']) ax_auc.set_xlim(0.0, 3.0) ax_auc.set_ylim(0.0, 1.0) + ax_auc.legend(loc='lower right') # Plotting Violinplot for global ax_vio = fig_vio.add_subplot(nrows, ncols, index) ax_vio.violinplot(subset[['score_old', 'binarized_label', 'score_new']]) - ax_vio.set_title(consequence) + ax_vio.set_title(f'{consequence} (n={subset.shape[0]})') ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) ax_vio.set_xlim(0.0, 4.0) ax_vio.set_ylim(0.0, 1.0) diff --git a/train_data_creator/README.md b/train_data_creator/README.md index d83e46d..e853601 100644 --- a/train_data_creator/README.md +++ b/train_data_creator/README.md @@ -6,7 +6,9 @@ `python3 main.py -iv path/to/vkgl_consensus.tsv.gz -ic path/to/clinvar.vcf.gz -o path/to/existing/output/directory` -_Note: -iv needs to be the non-public VKGL, public will throw an FileNotFoundError_ +_Note: -iv needs to be the non-public VKGL, public will throw an FileNotFoundError._ + +_Note 2: the parent of the output directory has to exist. train_data_creator will, at most, create only 1 new directory._ ## Theory diff --git a/train_data_creator/main.py b/train_data_creator/main.py index 6cb805f..269d02d 100755 --- a/train_data_creator/main.py +++ b/train_data_creator/main.py @@ -24,7 +24,7 @@ def main(): validator = InputValidator() validator.validate_vkgl(input_vkgl) validator.validate_clinvar(input_clinvar) - validator.validate_output(output) + output = validator.validate_output(output) # Parse print('Parsing VKGL.') vkgl = VKGL().parse(input_vkgl) diff --git a/train_data_creator/src/main/validators/input_validator.py b/train_data_creator/src/main/validators/input_validator.py index 2423394..5ec9dcc 100644 --- a/train_data_creator/src/main/validators/input_validator.py +++ b/train_data_creator/src/main/validators/input_validator.py @@ -1,11 +1,12 @@ import os +from pathlib import Path class InputValidator: def validate_vkgl(self, input_path): self._validate_file_exist(input_path, 'VKGL') - if not input_path.endswith('.tsv.gz'): - raise FileNotFoundError('Input VKGL is not the gzipped consensus tsv!') + if not input_path.endswith(('.tsv.gz', '.tsv')): + raise FileNotFoundError('Input VKGL is not a (gzipped) tsv!') def validate_clinvar(self, input_path): self._validate_file_exist(input_path, 'ClinVar') @@ -19,7 +20,15 @@ def _validate_file_exist(input_path, file_type): @staticmethod def validate_output(output_path): + makedir = False if not os.path.isdir(output_path): - raise OSError('Given output path does not exist!') - if not os.access(output_path, os.W_OK): - raise OSError('Output path is not writable!') + path_parent = str(Path(output_path).parent) + if not os.path.isdir(path_parent): + raise OSError(f'Output {output_path} cannot be made because parent does not exist!') + elif not os.access(path_parent, os.W_OK): + raise OSError(f'Output path {output_path} is not writable!') + else: + makedir = True + if makedir: + os.makedirs(output_path) + return output_path diff --git a/train_data_creator/test/validators/test_input_validator.py b/train_data_creator/test/validators/test_input_validator.py index fdd1c12..d837b77 100644 --- a/train_data_creator/test/validators/test_input_validator.py +++ b/train_data_creator/test/validators/test_input_validator.py @@ -18,10 +18,6 @@ def test_clinvar_corr(self): input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz') self.validator.validate_clinvar(input_path) - def test_output(self): - output_path = project_root_dir - self.validator.validate_output(output_path) - def test_vkgl_incorr(self): input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz') self.assertRaises( @@ -48,13 +44,24 @@ def test__validate_file_exist(self): ) def test_output_not_directory(self): - output = os.path.join(project_root_dir, 'not_a_directory') + output = os.path.join('/', 'not_a_directory') self.assertRaises( OSError, self.validator.validate_output, output ) + def test_output_back_to_parent(self): + output = os.path.join(project_root_dir, 'not_a_directory') + print(output) + self.validator.validate_output(output) + directories = os.listdir(project_root_dir) + full_directories = [] + for directory in directories: + full_directories.append(str(os.path.join(project_root_dir, directory))) + self.assertIn(output, full_directories) + os.removedirs(output) + if __name__ == '__main__': unittest.main() diff --git a/utility_scripts/run_train.sh b/utility_scripts/run_train.sh deleted file mode 100644 index a4aca2d..0000000 --- a/utility_scripts/run_train.sh +++ /dev/null @@ -1,144 +0,0 @@ -#!/bin/bash -#SBATCH --job-name=Train_CAPICE_model -#SBATCH --time=2-00:59:00 -#SBATCH --cpus-per-task=8 -#SBATCH --mem=10gb -#SBATCH --nodes=1 - -set -e - -errcho() { echo "$@" 1>&2; } - -readonly USAGE="Easy bash script to run the CAPICE train protocol on GCC cluster -Usage: -run_train.sh -i -o --i required: the training input TSV --o required: the output path and .pickle.dat filename - -Example: -bash run_train.sh -i train_input.tsv.gz -o capice_versionX.pickle.dat - -Requirements: -- Python 3.9 -- (virtual) environment with CAPICE modules installed -- CAPICE repository clone / easybuild install -- EasyBuild -" - -main() { - digestCommandLine "$@" - runVep -} - -digestCommandLine() { - while getopts i:o:a:h flag - do - case "${flag}" in - i) input=${OPTARG};; - o) output=${OPTARG};; - h) - echo "${USAGE}" - exit;; - /?) - errcho "Error: invalid option" - echo "${USAGE}" - exit 1;; - esac - done - - validateCommandLine - - echo "CLA passed" -} - -validateCommandLine() { - local valid_command_line=true - if [ -z "${input}" ] - then - valid_command_line=false - errcho "Input file not set!" - else - if [ ! -f "${input}" ] - then - valid_command_line=false - errcho "Input file does not exist!" - else - if [[ "${input}" != *.tsv.gz && "${input}" != *.tsv ]] - then - valid_command_line=false - errcho "Input file must be a (gzipped) TSV!" - fi - fi - fi - - if [ -z "${output}" ] - then - valid_command_line=false - errcho "output not set" - else - if [ "${output}" != *.pickle.dat ] - then - valid_command_line=false - errcho "Output must have the extension .pickle.dat !" - fi - fi - - if [ "${valid_command_line}" == false ]; - then - errcho 'Exiting.' - exit 1 - fi -} - - -runTrain() { - local output="${output}" - local input="${input}" - local assembly="${assembly}" - - local args=() - - args+=("--input_file" "${input}") - args+=("--format" "vcf") - args+=("--output_file" "${output}") - args+=("--vcf") - args+=("--compress_output" "gzip") - args+=("--regulatory") - args+=("--sift" "s") - args+=("--polyphen" "s") - args+=("--domains") - args+=("--numbers") - args+=("--canonical") - args+=("--symbol") - args+=("--shift_3prime" "1") - args+=("--allele_number") - args+=("--no_stats") - args+=("--offline") - args+=("--cache") - args+=("--dir_cache" "/apps/data/Ensembl/VEP/104") - args+=("--species" "homo_sapiens") - args+=("--assembly" "${assembly}") - args+=("--refseq") - args+=("--use_given_ref") - args+=("--exclude_predicted") - args+=("--flag_pick_allele") - args+=("--force_overwrite") - args+=("--fork" "4") - args+=("--af_gnomad") - args+=("--pubmed") - args+=("--dont_skip") - args+=("--allow_non_variant") - args+=("--per_gene") - - echo "Loading VEP" - - module load VEP/104.2-foss-2018b-Perl-5.28.0 - - echo "Running VEP" - - vep "${args[@]}" - - echo "Done" -} - -main "$@" \ No newline at end of file diff --git a/utility_scripts/run_vep.sh b/utility_scripts/run_vep.sh deleted file mode 100755 index f396ff8..0000000 --- a/utility_scripts/run_vep.sh +++ /dev/null @@ -1,147 +0,0 @@ -#!/bin/bash -#SBATCH --job-name=run_vep -#SBATCH --time=01:00:00 -#SBATCH --cpus-per-task=4 -#SBATCH --mem=8gb -#SBATCH --nodes=1 - -set -e - -errcho() { echo "$@" 1>&2; } - -readonly USAGE="Easy bash script to run VEP on the GCC cluster -Usage: -run_vep.sh -i -o --i required: the VEP input VCF --a required: the GRCh assembly --o required: the VEP output VCF filename and path - -Example: -bash run_vep.sh -i vep_input.vcf -o vep_output.vcf.gz - -Requirements: -VEP -EasyBuild -" - -main() { - digestCommandLine "$@" - runVep -} - -digestCommandLine() { - while getopts i:o:a:h flag - do - case "${flag}" in - i) input=${OPTARG};; - o) output=${OPTARG};; - a) assembly=${OPTARG};; - h) - echo "${USAGE}" - exit;; - /?) - errcho "Error: invalid option" - echo "${USAGE}" - exit 1;; - esac - done - - validateCommandLine - - echo "CLA passed" -} - -validateCommandLine() { - local valid_command_line=true - if [ -z "${input}" ] - then - valid_command_line=false - errcho "input file not set" - else - if [ ! -f "${input}" ] - then - valid_command_line=false - errcho "input file does not exist" - fi - fi - - if [ -z "${assembly}" ] - then - valid_command_line=false - errcho "assembly not set" - else - if [ "${assembly}" != "GRCh37" ] - then - if [ "${assembly}" != "GRCh38" ] - then - valid_command_line=false - errcho "assembly is not set to GRCh37 or GRCh38" - fi - fi - fi - - if [ -z "${output}" ] - then - valid_command_line=false - errcho "output not set" - fi - - if [ "${valid_command_line}" == false ]; - then - errcho 'exiting.' - exit 1 - fi -} - - -runVep() { - local output="${output}" - local input="${input}" - local assembly="${assembly}" - - local args=() - - args+=("--input_file" "${input}") - args+=("--format" "vcf") - args+=("--output_file" "${output}") - args+=("--vcf") - args+=("--compress_output" "gzip") - args+=("--regulatory") - args+=("--sift" "s") - args+=("--polyphen" "s") - args+=("--domains") - args+=("--numbers") - args+=("--canonical") - args+=("--symbol") - args+=("--shift_3prime" "1") - args+=("--allele_number") - args+=("--no_stats") - args+=("--offline") - args+=("--cache") - args+=("--dir_cache" "/apps/data/Ensembl/VEP/104") - args+=("--species" "homo_sapiens") - args+=("--assembly" "${assembly}") - args+=("--refseq") - args+=("--use_given_ref") - args+=("--exclude_predicted") - args+=("--flag_pick_allele") - args+=("--force_overwrite") - args+=("--fork" "4") - args+=("--af_gnomad") - args+=("--pubmed") - args+=("--dont_skip") - args+=("--allow_non_variant") - args+=("--per_gene") - - echo "Loading VEP" - - module load VEP/104.2-foss-2018b-Perl-5.28.0 - - echo "Running VEP" - - vep "${args[@]}" - - echo "Done" -} - -main "$@" From 510d3c4d14792d16885b95e321a55b8361066024 Mon Sep 17 00:00:00 2001 From: Sander van den Hoek Date: Tue, 18 Jan 2022 11:43:25 +0100 Subject: [PATCH 3/9] Revert "Removed code not belonging to creating model." This reverts commit 52f8eb8163d9775b762c2476656eef41ce79ea51. --- validation/beta1/iteration_1/consequences.png | Bin 0 -> 130366 bytes validation/beta1/iteration_1/global_auc.png | Bin 0 -> 73110 bytes validation/beta1/iteration_1/violins.png | Bin 0 -> 153339 bytes validation/beta1/iteration_2/consequences.png | Bin 0 -> 154356 bytes validation/beta1/iteration_2/global_auc.png | Bin 0 -> 76267 bytes validation/beta1/iteration_2/violins.png | Bin 0 -> 204976 bytes 6 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 validation/beta1/iteration_1/consequences.png create mode 100644 validation/beta1/iteration_1/global_auc.png create mode 100644 validation/beta1/iteration_1/violins.png create mode 100644 validation/beta1/iteration_2/consequences.png create mode 100644 validation/beta1/iteration_2/global_auc.png create mode 100644 validation/beta1/iteration_2/violins.png diff --git a/validation/beta1/iteration_1/consequences.png 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.../src/main/validators/dataset_validator.py | 7 + .../src/main/validators/input_validator.py | 6 +- train_data_creator/test/__init__.py | 5 + .../test/resources/hashtag_file.txt | 16 ++ .../test/resources/smol_vkgl_novars.tsv.gz | Bin 0 -> 197 bytes ...processor.py => test_data_preprocessor.py} | 67 +++--- .../test/test_duplicate_processor.py | 2 +- train_data_creator/test/test_exporter.py | 6 +- .../test/test_sample_weighter.py | 7 +- .../test/test_split_datasets.py | 19 +- train_data_creator/test/test_utilities.py | 3 +- .../test/validators/test_dataset_validator.py | 23 +- .../test/validators/test_input_validator.py | 54 +++-- utility_scripts/vep_to_train.py | 121 ++++++++++ utility_scripts/vep_to_tsv.sh | 8 +- 24 files changed, 414 insertions(+), 276 deletions(-) create mode 100644 train_data_creator/test/resources/smol_vkgl_novars.tsv.gz rename train_data_creator/test/{test_data_processor.py => test_data_preprocessor.py} (88%) create mode 100644 utility_scripts/vep_to_train.py diff --git a/README.md b/README.md index 131435c..e435544 100644 --- a/README.md +++ b/README.md @@ -5,8 +5,8 @@ module contains their own README (if applicable) describing how to use them. ## Installation -Install should be as easy as `pip install .`. If not, please refer to manual install of the virtual environment and the -required packages defined within setup.py. +Install should be as easy as `pip install -e '.[test]'`. +To test the individual modules, change directory to the specific module and run `pytest`. ## Modules: @@ -20,11 +20,6 @@ per GitHub release. The module train_data_creator is here to create new CAPICE train-test and validation datasets. For more information, refer to the readme within the module. -### new_model_validator (**currently still WIP**) - -WIP till CAPICE 3.0.0 is released, then newer generation CAPICE models can be compared with each other with relative -ease. - ### utility_scripts utility_scripts contains a couple of bash scripts for ease of use, which include but are not limited to lifting over @@ -37,54 +32,55 @@ The script liftover_variants.sh converts a VCF containing GRCh37 variants to GRC - vep_to_tsv.sh: -The vep_to_tsv.sh converts the VEP output VCF back to TSV with all required columns -(added features or removed features have to be manually added and/or removed according to the decisions made. -For instance, if feature `CADD_score` is added, within the pre_header `\tCADD_score` has to be added, according to the column name the new feature has.). +The vep_to_tsv.sh converts the VEP output VCF back to TSV with all required columns. +If features are added/removed, be sure to adjust the `pre_header` variable within this bash script accordingly. +For instance, if feature `CADD_score` is added, within pre_header `\tCADD_score` has to be added. ## Usage ### TLDR -_(For a more detailed explanation on creating the train-test and validation datasets, please see the REAMDE in -train_data_creator)_ +_(For a more detailed explanation on creating the train-test and validation datasets, please see the README in +[train_data_creator](./train_data_creator/README.md))_ -1. Make new CAPICE release, containing added or removed processors and/or code changes supporting a new model. -2. Download latest non-public GRCh37 VKGL (GCC cluster `/apps/data/VKGL`) +1. Make new [CAPICE](https://github.com/molgenis/capice) release, containing added or removed processors and/or code changes supporting a new model. +2. Download latest non-public GRCh37 VKGL (`/apps/data/VKGL/GRCh37`) and [Clinvar](https://ftp.ncbi.nlm.nih.gov/pub/clinvar/vcf_GRCh37/) datasets. 3. Use [train_data_creator](./train_data_creator/README.md) to create a train-test and validation VCFs. -4. Make capice-resources GitHub release. -5. Attach both train-test and validation VCFs to capice-resources release. + 1. `python3 ./train_data_creator/main.py --input_input_vkgl --input_clinvar -o ` +4. Make [capice-resources](https://github.com/molgenis/capice-resources) GitHub release, matching the CAPICE release in step 1. +5. Attach both train-test and validation VCFs to [capice-resources](https://github.com/molgenis/capice-resources) release. 6. Download the latest VEP release from the [Molgenis Cloud](https://download.molgeniscloud.org/downloads/vip/images/) -7. Use the singularity image, combined with the latest VEP cache to annotate the VCF files. -8. (Optional for XGBoost 0.72.1 models) Upload the validation.vcf to CADD1.4-GRCh37 for annotation. -9. Lift over not-annotated VCFs to GRCh38. +7. Use the VEP singularity image, combined with the latest VEP cache to annotate the VCF files. + 1. `singularity exec --bind /apps,/groups,/tmp vep ` (See [VEP](#VEP) for the command) +8. (Optional for XGBoost 0.72.1 models) Upload the validation.vcf to [CADD1.4-GRCh37](https://cadd.gs.washington.edu/score) for annotation. +9. Lift over not-annotated VCFs to GRCh38 using `lifover_variants.sh`. + 1. `sbatch lifover_variants.sh -i -o ` (please note: do not supply an extension as it doesn't produce a single file) 10. Use the VEP singularity image to annotate the GRCh38 VCF files. -11. (Optional for XGBoost 0.71.1 models) Upload the validation.vcf to CADD1.4-GRCh38 for annotation. -12. (Optional when new feature is introduced or removed) Add (or remove) feature to pre_header in bash +11. (Optional when new feature is introduced or removed) Add (or remove) feature to PRE_HEADER in bash script `vep_to_tsv.sh`. -13. Convert VEP annotated VCFs back to TSV. -14. Process TSV (GRCh37): -15. Dropping duplicates (duplicated over all columns). -16. Dropping variants without genes. -17. Dropping variants where the genes from ID and SYMBOL mismatch. -18. Add back binarized_label and sample_weight from ID. -19. Drop variants without binarized_label (sample_weight is not necessary). -20. Drop variants that do not have a binarized_label of either 0.0 or 1.0. -21. Drop variants that do not have a sample_weight of 0.8, 0.9 or 1.0. -22. Drop the ID and (if present) gnomAD_AF columns. -23. Export to TSV. -24. Repeat for validation (GRCh37). -25. Repeat for train-test and validation (GRCh38), __but__ additionally process the chromosome column to have the column - only contain 1 through 22, X, Y and MT. -26. Update imputing JSON accordingly to the newly features added and/or removed. -27. Train new model with processed train-test TSV. -28. Attach new models to CAPICE release. -29. Use new model to generate CAPICE results file of the validation TSV. -30. Use old model to generate CAPICE results file of the same validation TSV. -31. Merge old results with new results, in combination with their true original binarized label and Consequence (true original label and Consequence can be obtained from the VEP output VCF/TSV, combination of the ID column and Consequence column). -32. Plot global AUC comparison between old and new results and violinplot comparison between old and new scores. -33. Repeat step 23 but for each and every Consequence. -34. Export plots to the validation directory, following the release structure. +12. Convert VEP annotated VCFs back to TSV using `vep_to_tsv.sh` + 1. `./utility_scripts/vep_to_tsh.sh -i -o ` +13. Process GRCH37 TSV + 1. `python3 ./utility_scripts/vep_to_train.py -i /path/to/vep.tsv.gz -o /path/to/vep_processed.tsv.gz` +14. Repeat for GRCh37 validation (see step 13) +15. Repeat steps 12 and 13 for train-test and validation for GRCh38 (add the `-a` flag to the `vep_to_train.py`). +16. Update imputing JSON accordingly to the newly features added and/or removed. +17. Make sure the latest release of CAPICE made in step 1 is available on the GCC cluster + 1. `pip install capice` (be sure to install within a virtual environment or use the singularity image) +18. Use the JSON made in step 16 and the train-test TSV made in step 12 to start the train protocol of CAPICE + 1. You may want to use a custom script that loads the latest Python module, activates the virtual environment and activates the and then activates the train protocol. It can take 5 hours for a new model to train. + 2. `module load ` + 3. `source ./capice/venv/bin/activate` + 4. `capice train -i -m -o ` +19. Attach new models to [CAPICE](https://github.com/molgenis/capice) and [capice-resources](https://github.com/molgenis/capice-resources) releases. +20. Use new model generated in step 20 to generate CAPICE results file of the validation TSV. +21. Use latest non `Release Candidate` model to generate CAPICE results file of the same validation TSV. +22. Merge old results with new results, in combination with their true original binarized label and Consequence (true original label and Consequence can be obtained from the VEP output VCF/TSV, combination of the ID column and Consequence column). + 1. Steps 22 through 25 are shown in [Validate](#Validate). +23. Plot global AUC comparison between old and new results and violinplot comparison between old and new scores. +24. Repeat step 23 but for each and every Consequence. +25. Export plots to the validation directory, following the release structure. ## Making train-test and validation VCF files @@ -97,7 +93,7 @@ module. VEP is used to add annotations to the train-test and validation files. The following command is a good representation of what VEP command should be called: ```commandline -vep --input_file *path to your input file* --format vcf --output_file *path to your output file* --vcf --compress_output gzip --regulatory --sift s --polyphen s --domains --numbers --canonical --symbol --shift_3prime 1 --allele_number --no_stats --offline --cache --dir_cache */path/to/cache/104* --species "homo_sapiens" --assembly *GRCh37 or GRCh38* --refseq --use_given_ref --exclude_predicted --use_given_ref --flag_pick_allele --force_overwrite --fork 4 --dont_skip --allow_non_variant --per_gene +vep --input_file --format vcf --output_file --vcf --compress_output gzip --regulatory --sift s --polyphen s --domains --numbers --canonical --symbol --shift_3prime 1 --allele_number --no_stats --offline --cache --dir_cache */path/to/latest/vep/cache* --species "homo_sapiens" --assembly *GRCh37 or GRCh38* --refseq --use_given_ref --exclude_predicted --use_given_ref --flag_pick_allele --force_overwrite --fork 4 --dont_skip --allow_non_variant --per_gene ``` _(--input_file, --output_file and --assembly have to be manually altered)_ @@ -110,104 +106,19 @@ _Command can vary based on the training features._ First convert the VEP output VCF back to TSV using the `vep_to_tsv.sh` _(Note: pre_header must be altered according to the new features or removed features)_. **WARNING: Drop all columns that are not wanted within training, such as the ID column.** This step can be performed for all train-test and validation VCFs for both GRCh37 and 38. -### GRCh37 - -Then process the TSV to remove duplicates and variants that are not really within the initial train-test or validation datasets, as following: - -```python -import pandas as pd - -x = pd.read_csv('/path/to/vep_converted.tsv.gz', sep='\t', na_values='.') - -# Dropping full on duplicates -x.drop_duplicates(inplace=True) - -# Dropping the variants that are intergenic -x.drop(index=x[x['%SYMBOL'].isnull()].index, inplace=True) - -# Making sure that the label is representative for the gene it was originally for -x.drop(index=x[x['%SYMBOL'] != x['%ID'].str.split('_', expand=True)[4]].index, inplace=True) - -# Make sure that you've followed the instructions and the binarized label should be on the 6th element of ID -x['binarized_label'] = x['%ID'].str.split('_', expand=True)[5].astype(float) - -# Make sure that sample_weight is the last element in ID -x['sample_weight'] = x['%ID'].str.split('_', expand=True)[6].astype(float) +Making the converted VEP TSV train-ready requires use of the `vep_to_train.py` in `utility_scripts`. This works for both GRCh37 and GRCh38 (GRCh38 only when the `-a` flag is supplied.) -# Drop everything that doesn't have a binarized_label, also drop unused columns -x.drop(index=x[x['binarized_label'].isnull()].index, columns=['%ID'], inplace=True) +This script makes sure that variants with the correct labels are preserved, so that the labels remains accurate for the variant. -# CAPICE 3.0.0-beta1 iteration 1 and 2, and beta 2 iteration 1 contains a bug that causes a binarized label to become 2. Dropping it. -x.drop(index=x[~x['binarized_label'].isin([0.0, 1.0])].index, inplace=True) - -# Also do the same for the sample weights (WARNING: these have to match the initially set sample weights as displayed in the one table at the start of the README.md) -x.drop(index=x[~x['sample_weight'].isin([0.8, 0.9, 1.0])].index, inplace=True) - -x.to_csv('/path/to/vep_converted_processed.tsv.gz', sep='\t', index=False, compression='gzip', na_rep='.') - -# (optional) show statistics on your dataset -x[['binarized_label', 'sample_weight']].value_counts() -``` - -Now your TSV is ready for training. - -### GRCh38 - -GRCh38 requires a bit more processing, specifically on the chromosome column, as following: - -```python - -import numpy as np -import pandas as pd - -# Reading in data -x = pd.read_csv('/path/to/vep_converted_grch38.tsv.gz', sep='\t', na_values='.') - -# Drop duplicate entries -x.drop_duplicates(inplace=True) - -# Dropping the variants that are intergenic -x.drop(index=x[x['%SYMBOL'].isnull()].index, inplace=True) - -# Cleaning the TSV chromosomes -x['%CHROM'] = x['%CHROM'].str.split('chr', expand=True)[1] -y = np.append(np.arange(1, 23).astype(str), ['X', 'Y', 'MT']) -x.drop(x[~x['%CHROM'].isin(y)].index, inplace=True) - -# Cleaning up mismatched genes -x.drop(index=x[x['%ID'].str.split('_', expand=True)[4] != x['%SYMBOL']].index, inplace=True) - -# Make sure that you've followed the instructions and the binarized label should be on the 6th element of ID -x['binarized_label'] = x['%ID'].str.split('_', expand=True)[5].astype(float) - -# Make sure that sample_weight is the last element in ID -x['sample_weight'] = x['%ID'].str.split('_', expand=True)[6].astype(float) - -# Drop everything that doesn't have a binarized_label, also drop unused columns -x.drop(index=x[x['binarized_label'].isnull()].index, columns=['%ID'], inplace=True) - -# CAPICE 3.0.0-beta1 iteration 1 and 2, and beta 2 iteration 1 contains a bug that causes a binarized label to become 2. Dropping it. -x.drop(index=x[~x['binarized_label'].isin([0.0, 1.0])].index, inplace=True) - -# Also do the same for the sample weights (WARNING: these have to match the initially set sample weights as displayed in the one table at the start of the README.md) -x.drop(index=x[~x['sample_weight'].isin([0.8, 0.9, 1.0])].index, inplace=True) - -x.to_csv('/path/to/vep_converted_grch38_processed.tsv.gz', sep='\t', index=False, compression='gzip', na_rep='.') - -# (optional) show statistics on your dataset -x[['binarized_label', 'sample_weight']].value_counts() -``` ## Training Before the training module of CAPICE can be called, make sure your impute JSON used within training is up to date on your newly added and/or removed features. Training a new model is rather easy, but takes quite a bit of time. It is recommended to start a slurm job on the GCC cluster and to let it run overnight. -The training module can be activated with the following command: +The training module can be activated with the following command (assuming you have installed CAPICE the way it is supposed to be: `pip install .` or `pip install capice`): -`python3 capice.py -v train -i /path/to/processed/train_test.tsv.gz -m /path/to/up/to/date/impute.json -o /path/to/output.pickle.dat` - -_(Make sure that your (virtual) environment contains the right Python version and packages.)_ +`capice -v train -i /path/to/processed/train_test.tsv.gz -m /path/to/up/to/date/impute.json -o /path/to/output.pickle.dat` ## Generating results @@ -235,6 +146,7 @@ Do the same on a per Consequence level. Comparing an "old" model (generated with CAPICE 1.3.1) to a new model (CAPICE-3.0.0-beta1) will look something like this: ```python3 +import numpy as np from matplotlib import pyplot as plt from sklearn.metrics import roc_auc_score import pandas as pd @@ -276,6 +188,8 @@ fig_auc = plt.figure(figsize=(20, 40)) fig_auc.suptitle('Old model vs new model AUC comparison.') fig_vio = plt.figure(figsize=(20, 40)) fig_vio.suptitle('Old model vs new model score distributions.') +fig_box = plt.figure(figsize=(20, 40)) +fig_box.suptitle('Old model vs new model score closeness (difference to true label)') # Calculating global AUC auc_old = round(roc_auc_score(merge['binarized_label'], merge['score_old']), 4) @@ -299,6 +213,20 @@ ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) ax_vio.set_xlim(0.0, 4.0) ax_vio.set_ylim(0.0, 1.0) +# Plotting the score differences to the true label +merge['score_diff_old'] = abs(merge['binarized_label'] - merge['score_old']) +merge['score_diff_new'] = abs(merge['binarized_label'] - merge['score_new']) +ax_box = fig_box.add_subplot(nrows, ncols, index) +ax_box.boxplot( + [ + merge[merge['binarized_label'] == 0]['score_diff_old'], + merge[merge['binarized_label'] == 0]['score_diff_new'], + merge[merge['binarized_label'] == 1]['score_diff_old'], + merge[merge['binarized_label'] == 1]['score_diff_new'] + ], labels=['B_old', 'B_new', 'P_old', 'P_new'] +) +ax_box.set_title(f'Global (n={merge.shape[0]})') + # Global plots have been made, now for each consequence index = 2 for consequence in consequences: @@ -337,10 +265,23 @@ for consequence in consequences: ax_vio.set_xlim(0.0, 4.0) ax_vio.set_ylim(0.0, 1.0) + # Plotting boxplots + ax_box = fig_box.add_subplot(nrows, ncols, index) + ax_box.boxplot( + [ + subset[subset['binarized_label'] == 0]['score_diff_old'], + subset[subset['binarized_label'] == 0]['score_diff_new'], + subset[subset['binarized_label'] == 1]['score_diff_old'], + subset[subset['binarized_label'] == 1]['score_diff_new'] + ], labels=['B_old', 'B_new', 'P_old', 'P_new'] + ) + ax_box.set_title(f'{consequence} (n={subset.shape[0]})') + index += 1 fig_auc.savefig('/path/to/save/directory/aucs.png') fig_vio.savefig('/path/to/save/directory/violins.png') +fig_box.savefig('/path/to/save/directory/box.png') ``` Compare the results of Old vs New and discus within the team, decide on next steps. @@ -353,3 +294,10 @@ Compare the results of Old vs New and discus within the team, decide on next ste This one is a bit tricky, but it comes down with a bug somewhere within creating the ID column. One of the binarized labels is set to 2, origin is unknown. Is fixed as per CAPICE 3.0.0-beta2. + +## FAQ + +- I'm getting an `ValueError: invalid literal for int() with base 10: 'chr1'`, what's wrong? + +You've likely downloaded a genome build 38, which has a different annotation for the chromosome. +`train_data_creator` only supports build 37. diff --git a/setup.py b/setup.py index abc00e8..4dc669e 100644 --- a/setup.py +++ b/setup.py @@ -26,5 +26,10 @@ 'matplotlib==3.5.1', 'xgboost==1.4.2', 'scikit-learn==1.0.2' - ] + ], + extras_require={ + 'test': [ + 'pytest', + ] + } ) diff --git a/train_data_creator/README.md b/train_data_creator/README.md index e853601..1c9d42a 100644 --- a/train_data_creator/README.md +++ b/train_data_creator/README.md @@ -6,7 +6,7 @@ `python3 main.py -iv path/to/vkgl_consensus.tsv.gz -ic path/to/clinvar.vcf.gz -o path/to/existing/output/directory` -_Note: -iv needs to be the non-public VKGL, public will throw an FileNotFoundError._ +_Note: -iv needs to be the non-public VKGL, public will throw an KeyNotFoundError._ _Note 2: the parent of the output directory has to exist. train_data_creator will, at most, create only 1 new directory._ @@ -62,11 +62,11 @@ are dropped if all of the following columns are duplicates: - class Since the keep in pandas.DataFrame.drop_duplicates() is not defined, the first duplicate will remain present while the -rest are dropped. +rest are dropped. Since VKGL is appended to the ClinVar dataset, the ClinVar variant will be kept. _Note: it might be possible that duplicate variants are still present with conflicting classes, since those do not count as duplicates. We don't think this will be an issue due to the amount of samples._ -Now that we have an assembled large dataset, we can start building the train-test and validation datasets. __But be fore +Now that we have an assembled large dataset, we can start building the train-test and validation datasets. __But before we can do that__, it is useful to apply the sample weights already. Sample weights is what tells XGBoost (and other machine learning algorithms) how well it should trust the particular sample. As of current, the following ClinVar Gold Star ratings are used to apply the following sample weights: @@ -79,19 +79,22 @@ Star ratings are used to apply the following sample weights: | 3 | 1.0 | | 4 | 1.0 | +These sample weights follow the idea that [Li et al.](https://genomemedicine.biomedcentral.com/articles/10.1186/s13073-020-00775-w) originally had for the initial model. +Applying sample weights that are lower than 0.8 have the chance to influence the end score too much in such a way that scores will not reach 0.0 for benign and 1.0 for pathogenic (beta1 iteration 1). +Higher quality variants (2 labs or more confirming the consensus) should be rewarded with a higher sample weight. + Now that sample weights have been mapped and applied, the large dataset can be split into the train-test and validation datasets. (split_datasets.py) The most important part about the splitting of the large dataset into the train-test and validation datasets is that the -validation dataset is of high quality. This is done by randomly sampling 20% of high quality pathogenic variants (review -score 2 or higher / originated from VKGL). Then the same amount of high quality benign variants (same requirements) is -sampled. - -To remove the randomly sampled validation dataset variants from the train-test dataset, the validation variants are -added back to the train-test dataset and then the drop_duplicates() pandas method is called with the keep parameter set -to False, this means that any and all duplicates are thrown away. +validation dataset is of high quality. This is done by randomly sampling 50% of high quality pathogenic variants (review +score 2 or higher, which means at least 2 labs have confirmed the consensus). +Once 50% of high quality pathogenic variants have been sampled, an equal amount of benign samples of the same quality is sampled. +These sampled variants now form the validation dataset. +These validation samples are then merged back to the training dataset, after which an `pd.drop_duplicates(keep=False)` is performed, +so all validation samples that were still in the train-test dataset are removed (since `sample` does not remove the dataframe entries). This results in the train-test and validation datasets, that are exported to the output argument after adding a pseudo-vcf header and pseudo-vcf columns (and merging critical information to the ID column). diff --git a/train_data_creator/main.py b/train_data_creator/main.py index 269d02d..eb131ea 100755 --- a/train_data_creator/main.py +++ b/train_data_creator/main.py @@ -2,48 +2,53 @@ import gc -from src.main.exporter import Exporter -from src.main.split_datasets import SplitDatasets -from src.main.sample_weighter import SampleWeighter -from src.main.data_preprocessor import VKGL, ClinVar -from src.main.utilities import correct_order_vcf_notation -from src.main.command_line_parser import CommandLineParser -from src.main.duplicate_processor import DuplicateProcessor -from src.main.validators.input_validator import InputValidator +from train_data_creator.src.main.exporter import Exporter +from train_data_creator.src.main.split_datasets import SplitDatasets +from train_data_creator.src.main.sample_weighter import SampleWeighter +from train_data_creator.src.main.data_preprocessor import VKGL, ClinVar +from train_data_creator.src.main.utilities import correct_order_vcf_notation +from train_data_creator.src.main.command_line_parser import CommandLineParser +from train_data_creator.src.main.duplicate_processor import DuplicateProcessor +from train_data_creator.src.main.validators.input_validator import InputValidator def main(): # Parse command line print('Parsing command line arguments.') clp = CommandLineParser() - input_vkgl = clp.get_argument('input_vkgl')[0] - input_clinvar = clp.get_argument('input_clinvar')[0] - output = clp.get_argument('output')[0] + input_vkgl = clp.get_argument('input_vkgl') + input_clinvar = clp.get_argument('input_clinvar') + output = clp.get_argument('output') + # Validate print('Validating input arguments.') validator = InputValidator() validator.validate_vkgl(input_vkgl) validator.validate_clinvar(input_clinvar) output = validator.validate_output(output) + print('Input arguments valid.\n') + # Parse print('Parsing VKGL.') vkgl = VKGL().parse(input_vkgl) print('Parsing ClinVar.') clinvar = ClinVar().parse(input_clinvar) + print('Datafiles parsed.\n') # Combine print('Combining ClinVar and VKGL') data = vkgl.append(clinvar, ignore_index=True) + print('ClinVar and VKGL combined.\n') # Freeing up memory del vkgl, clinvar gc.collect() # Dropping duplicates - data = DuplicateProcessor().process(data) + DuplicateProcessor().process(data) # Applying sample weight - data = SampleWeighter().apply_sample_weight(data) + SampleWeighter().apply_sample_weight(data) # Deviding into train-test and validation train_test, validation = SplitDatasets().split(data) diff --git a/train_data_creator/src/main/command_line_parser.py b/train_data_creator/src/main/command_line_parser.py index d0db5ce..d424f72 100644 --- a/train_data_creator/src/main/command_line_parser.py +++ b/train_data_creator/src/main/command_line_parser.py @@ -14,17 +14,13 @@ def _create_argument_parser(self): required = parser.add_argument_group('Required arguments') required.add_argument( - '-iv', '--input_vkgl', - nargs=1, type=str, required=True, help='Input location of the VKGL dataset (consensus, not public)' ) required.add_argument( - '-ic', '--input_clinvar', - nargs=1, type=str, required=True, help='Input location of the ClinVar dataset.' @@ -32,7 +28,6 @@ def _create_argument_parser(self): required.add_argument( '-o', '--output', - nargs=1, type=str, required=True, help='Output directory where the files should be placed.' @@ -41,6 +36,6 @@ def _create_argument_parser(self): def get_argument(self, argument_key): value = None - if self.arguments is not None and argument_key in self.arguments: + if argument_key in self.arguments: value = getattr(self.arguments, argument_key) return value diff --git a/train_data_creator/src/main/data_preprocessor.py b/train_data_creator/src/main/data_preprocessor.py index dbf2e38..98283da 100644 --- a/train_data_creator/src/main/data_preprocessor.py +++ b/train_data_creator/src/main/data_preprocessor.py @@ -1,9 +1,12 @@ import gzip +import warnings import pandas as pd -from src.main.utilities import correct_order_vcf_notation, columns_of_interest, \ - equalize_class, apply_binarized_label -from src.main.validators.dataset_validator import DatasetValidator +from train_data_creator.src.main.utilities import correct_order_vcf_notation, equalize_class, \ + apply_binarized_label +from train_data_creator.src.main.validators.dataset_validator import DatasetValidator + +_COLUMNS_OF_INTEREST = ['#CHROM', 'POS', 'REF', 'ALT', 'gene', 'class', 'review', 'source'] class VKGL: @@ -13,13 +16,13 @@ def __init__(self): def parse(self, file_location): data = pd.read_csv(file_location, sep='\t') self.validator.validate_vkgl(data) - data = self._correct_column_names(data) - data = self._correct_single_consensus(data) - data = correct_order_vcf_notation(data) - data = self._apply_review_status(data) + self._correct_column_names(data) + self._correct_single_consensus(data) + correct_order_vcf_notation(data) + self._apply_review_status(data) data['source'] = 'VKGL' - data = data[columns_of_interest] - data = equalize_class( + data = data[_COLUMNS_OF_INTEREST] + equalize_class( data, equalize_dict={ 'Likely benign': 'LB', @@ -30,7 +33,7 @@ def parse(self, file_location): '(Likely) pathogenic': 'LP' } ) - data = apply_binarized_label(data) + apply_binarized_label(data) data.reset_index(drop=True, inplace=True) return data @@ -95,12 +98,12 @@ def parse(self, file_location): skiprows = self._get_n_header(file_location) data = pd.read_csv(file_location, sep='\t', skiprows=skiprows) self.validator.validate_clinvar(data) - data = self._obtain_class(data) - data = self._obtain_gene(data) - data = self._obtain_review(data) + self._obtain_class(data) + self._obtain_gene(data) + self._obtain_review(data) data['source'] = 'ClinVar' - data = data[columns_of_interest] - data = equalize_class( + data = data[_COLUMNS_OF_INTEREST] + equalize_class( data, equalize_dict={ 'Uncertain_significance': 'VUS', @@ -112,7 +115,7 @@ def parse(self, file_location): 'Pathogenic/Likely_pathogenic': 'LP' } ) - data = apply_binarized_label(data) + apply_binarized_label(data) data.reset_index(drop=True, inplace=True) return data @@ -158,6 +161,7 @@ def _obtain_review(data): 'criteria_provided,_conflicting_interpretations': -1, 'no_assertion_provided': 0, 'no_assertion_criteria_provided': 0, + 'no_assertion_for_individual_variant': 0, 'criteria_provided,_single_submitter': 1, 'criteria_provided,_multiple_submitters,_no_conflicts': 2, 'reviewed_by_expert_panel': 3, @@ -172,7 +176,7 @@ def _obtain_review(data): # Dropping uninteresting review status for status in data['review'].unique(): if status not in stars.keys(): - data.drop(index=data[data['review'] == status].index, inplace=True) + warnings.warn(f'Found unknown review status: {status}') # Mapping to Gold Stars values for key, value in stars.items(): diff --git a/train_data_creator/src/main/exporter.py b/train_data_creator/src/main/exporter.py index e6ee1a3..1a6a105 100644 --- a/train_data_creator/src/main/exporter.py +++ b/train_data_creator/src/main/exporter.py @@ -54,7 +54,6 @@ def _export(self, data: pd.DataFrame, dataset_type: str): data['INFO'] = '.' # Making sure that the variant can be mapped back after VEP - print(data) data['ID'] = data[ [ '#CHROM', diff --git a/train_data_creator/src/main/split_datasets.py b/train_data_creator/src/main/split_datasets.py index 8c5ae1d..d180746 100644 --- a/train_data_creator/src/main/split_datasets.py +++ b/train_data_creator/src/main/split_datasets.py @@ -5,19 +5,24 @@ class SplitDatasets: def __init__(self): - self.frac = 0.4 + self.frac = 0.5 def split(self, data: pd.DataFrame): print('Splitting into validation and training.') - pathogenic_set = data[data['binarized_label'] > 0] + pathogenic_set = data[data['binarized_label'] == 1] print(f'Amount of pathogenic variants:{pathogenic_set.shape[0]}') - benign_set = data[data['binarized_label'] < 1] + benign_set = data[data['binarized_label'] == 0] print(f'Amount of benign variants:{benign_set.shape[0]}') - validation = pathogenic_set[pathogenic_set['sample_weight'] >= 0.8].sample(frac=self.frac) + validation = pathogenic_set[pathogenic_set['sample_weight'] >= 0.9].sample(frac=self.frac) print(f'Sampled: {validation.shape[0]} high confidence pathogenic variants.') + if benign_set[benign_set['sample_weight'] >= 0.9].shape[0] < validation.shape[0]: + raise ValueError( + f'Not enough benign variants to match pathogenic variants, unable to create ' + f'validation set.' + ) validation = validation.append( benign_set[ - benign_set['sample_weight'] >= 0.8].sample(n=validation.shape[0]), ignore_index=True + benign_set['sample_weight'] >= 0.9].sample(n=validation.shape[0]), ignore_index=True ) print(f'Validation dataset made, number of samples: {validation.shape[0]}') del pathogenic_set, benign_set diff --git a/train_data_creator/src/main/utilities.py b/train_data_creator/src/main/utilities.py index acbfb02..89469e0 100644 --- a/train_data_creator/src/main/utilities.py +++ b/train_data_creator/src/main/utilities.py @@ -1,5 +1,3 @@ -from pathlib import Path - import numpy as np import pandas as pd @@ -17,9 +15,6 @@ def correct_order_vcf_notation(pseudo_vcf: pd.DataFrame): return pseudo_vcf -columns_of_interest = ['#CHROM', 'POS', 'REF', 'ALT', 'gene', 'class', 'review', 'source'] - - def equalize_class(data: pd.DataFrame, equalize_dict: dict): print('Equalizing classes.') # Drop the classes that we are not interested in. @@ -38,6 +33,3 @@ def apply_binarized_label(data: pd.DataFrame): data.loc[data[data['class'].isin(['LP', 'P'])].index, 'binarized_label'] = 1 data.drop(index=data[data['binarized_label'].isnull()].index, inplace=True) return data - - -project_root_dir = Path(__file__).parent.parent.parent diff --git a/train_data_creator/src/main/validators/dataset_validator.py b/train_data_creator/src/main/validators/dataset_validator.py index 8ea5801..0f0c3b7 100644 --- a/train_data_creator/src/main/validators/dataset_validator.py +++ b/train_data_creator/src/main/validators/dataset_validator.py @@ -4,10 +4,12 @@ class DatasetValidator: def validate_vkgl(self, vkgl_dataset: pd.DataFrame): columns_specific_to_vkgl = ['consensus_classification', 'chromosome', 'start'] + self._validate_n_variants(vkgl_dataset, 'VKGL') self._validate_dataset(vkgl_dataset, columns_specific_to_vkgl, 'VKGL') def validate_clinvar(self, clinvar_dataset: pd.DataFrame): columns_specific_to_clinvar = ['#CHROM', 'POS', 'REF', 'ALT', 'INFO'] + self._validate_n_variants(clinvar_dataset, 'ClinVar') self._validate_dataset(clinvar_dataset, columns_specific_to_clinvar, 'ClinVar') @staticmethod @@ -17,3 +19,8 @@ def _validate_dataset(dataset: pd.DataFrame, columns_required: list, data_source raise KeyError( f'Input {data_source} dataset is not consensus, missing column: {column}' ) + + @staticmethod + def _validate_n_variants(dataset: pd.DataFrame, data_source: str): + if dataset.shape[0] == 0: + raise EOFError(f'Data source {data_source} does not contain variants!') diff --git a/train_data_creator/src/main/validators/input_validator.py b/train_data_creator/src/main/validators/input_validator.py index 5ec9dcc..06bb725 100644 --- a/train_data_creator/src/main/validators/input_validator.py +++ b/train_data_creator/src/main/validators/input_validator.py @@ -6,12 +6,12 @@ class InputValidator: def validate_vkgl(self, input_path): self._validate_file_exist(input_path, 'VKGL') if not input_path.endswith(('.tsv.gz', '.tsv')): - raise FileNotFoundError('Input VKGL is not a (gzipped) tsv!') + raise IOError('Input VKGL is not a (gzipped) tsv!') def validate_clinvar(self, input_path): self._validate_file_exist(input_path, 'ClinVar') if not input_path.endswith(('.vcf', '.vcf.gz')): - raise FileNotFoundError('Input ClinVar is not a (gzipped) vcf!') + raise IOError('Input ClinVar is not a (gzipped) vcf!') @staticmethod def _validate_file_exist(input_path, file_type): @@ -29,6 +29,8 @@ def validate_output(output_path): raise OSError(f'Output path {output_path} is not writable!') else: makedir = True + elif not os.access(output_path, os.W_OK): + raise OSError(f'Output path {output_path} is not writable!') if makedir: os.makedirs(output_path) return output_path diff --git a/train_data_creator/test/__init__.py b/train_data_creator/test/__init__.py index e69de29..0613eb2 100644 --- a/train_data_creator/test/__init__.py +++ b/train_data_creator/test/__init__.py @@ -0,0 +1,5 @@ +from pathlib import Path + + +def get_project_root_dir(): + return Path(__file__).parent.parent diff --git a/train_data_creator/test/resources/hashtag_file.txt b/train_data_creator/test/resources/hashtag_file.txt index f9cff31..f5b7f88 100644 --- a/train_data_creator/test/resources/hashtag_file.txt +++ b/train_data_creator/test/resources/hashtag_file.txt @@ -12,3 +12,19 @@ ## ## ## + + + + + + + + + + + + + + + + diff --git a/train_data_creator/test/resources/smol_vkgl_novars.tsv.gz b/train_data_creator/test/resources/smol_vkgl_novars.tsv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f5fb62e16c2e2ba8c9d89f4aad840ac37068f6ab GIT binary patch literal 197 zcmV;$06PC4iwFo4w)0^E|8s3`Y+rV3XKY_?Z+2mFb1rmqb^tujF%H5o429v@oQAfv zonht None: - cls.vkgl = os.path.join(project_root_dir, 'test', 'resources', 'smol_vkgl.tsv.gz') - cls.clinvar = os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz') - cls.dataset = pd.DataFrame( + def setUp(self) -> None: + self.vkgl = os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_vkgl.tsv.gz') + self.clinvar = os.path.join(get_project_root_dir(), 'test', 'resources', + 'smol_clinvar.vcf.gz') + self.dataset = pd.DataFrame( { 'INFO': [ 'SOMEVALUE=1003;CLNSIG=VUS;SOMEOTHERVALUE=103438;' @@ -30,16 +30,16 @@ def test_vkgl(self): vkgl = VKGL() observed = vkgl.parse(self.vkgl) expected = pd.DataFrame( - {self.__chrom__: {0: 2, 1: 2, 2: 2, 3: 7, 4: 7, 5: 7, 6: 7, 7: 10, - 8: 11, 9: 11, 10: 11, 11: 11, 12: 11, 13: 11, - 14: 11, 15: 12, 16: 13, 17: 13, 18: 13, 19: 13, - 20: 13, 21: 13, 22: 13, 23: 13, 24: 13, 25: 13, - 26: 13, 27: 13, 28: 13, 29: 13, 30: 13, 31: 13, - 32: 13, 33: 13, 34: 13, 35: 13, 36: 14, 37: 16, - 38: 17, 39: 17, 40: 17, 41: 17, 42: 17, 43: 17, - 44: 17, 45: 17, 46: 17, 47: 17, 48: 17, 49: 17, - 50: 17, 51: 17, 52: 17, 53: 17, 54: 17, 55: 17, - 56: 17, 57: 17, 58: 17, 59: 17, 60: 19}, + {self.__CHROM__: {0: 2, 1: 2, 2: 2, 3: 7, 4: 7, 5: 7, 6: 7, 7: 10, + 8: 11, 9: 11, 10: 11, 11: 11, 12: 11, 13: 11, + 14: 11, 15: 12, 16: 13, 17: 13, 18: 13, 19: 13, + 20: 13, 21: 13, 22: 13, 23: 13, 24: 13, 25: 13, + 26: 13, 27: 13, 28: 13, 29: 13, 30: 13, 31: 13, + 32: 13, 33: 13, 34: 13, 35: 13, 36: 14, 37: 16, + 38: 17, 39: 17, 40: 17, 41: 17, 42: 17, 43: 17, + 44: 17, 45: 17, 46: 17, 47: 17, 48: 17, 49: 17, + 50: 17, 51: 17, 52: 17, 53: 17, 54: 17, 55: 17, + 56: 17, 57: 17, 58: 17, 59: 17, 60: 19}, 'POS': {0: 47600591, 1: 47614114, 2: 47698179, 3: 6026708, 4: 6029452, 5: 6043386, 6: 124475296, 7: 89623860, 8: 108119615, 9: 108119615, 10: 108121410, @@ -162,10 +162,13 @@ def test_clinvar(self): clinvar = ClinVar() observed = clinvar.parse(self.clinvar) expected = pd.DataFrame( - {self.__chrom__: {0: 1, 1: 1, 2: 1, 3: 1, 4: 1, 5: 1, 6: 1, 7: 1, 8: 1, 9: 1, 10: 1, 11: 1, - 12: 1, 13: 1, 14: 1, 15: 1, 16: 1, 17: 1, 18: 1, 19: 1, 20: 1, 21: 1, 22: 1, - 23: 1, 24: 1, 25: 1, 26: 1, 27: 1, 28: 1, 29: 1, 30: 1, 31: 1, 32: 1, 33: 1, - 34: 1, 35: 1, 36: 1, 37: 1, 38: 1, 39: 1, 40: 1, 41: 1, 42: 1, 43: 1}, + {self.__CHROM__: {0: 1, 1: 1, 2: 1, 3: 1, 4: 1, 5: 1, 6: 1, 7: 1, 8: 1, 9: 1, 10: 1, + 11: 1, + 12: 1, 13: 1, 14: 1, 15: 1, 16: 1, 17: 1, 18: 1, 19: 1, 20: 1, 21: 1, + 22: 1, + 23: 1, 24: 1, 25: 1, 26: 1, 27: 1, 28: 1, 29: 1, 30: 1, 31: 1, 32: 1, + 33: 1, + 34: 1, 35: 1, 36: 1, 37: 1, 38: 1, 39: 1, 40: 1, 41: 1, 42: 1, 43: 1}, 'POS': {0: 865519, 1: 865545, 2: 865567, 3: 865579, 4: 865584, 5: 865625, 6: 865627, 7: 865628, 8: 865662, 9: 865665, 10: 865694, 11: 865700, 12: 865705, 13: 865723, 14: 865726, 15: 866404, 16: 866422, 17: 866431, 18: 866438, @@ -275,18 +278,16 @@ def test_vkgl__correct_column_names(self): ) observed = VKGL()._correct_column_names(dataset) expected = pd.DataFrame( - columns=[self.__chrom__, 'POS', 'REF', 'ALT', 'class', 'foo', 'bar'] + columns=[self.__CHROM__, 'POS', 'REF', 'ALT', 'class', 'foo', 'bar'] ) pd.testing.assert_frame_equal(observed, expected) def test_clinvar__get_n_header(self): - file = os.path.join(project_root_dir, 'test', 'resources', 'hashtag_file.txt') + file = os.path.join(get_project_root_dir(), 'test', 'resources', 'hashtag_file.txt') observed = ClinVar()._get_n_header(file) self.assertEqual(observed, 14) def test_clinvar__obtain_class(self): - copy_dataset = self.dataset.copy(deep=True) - observed = ClinVar()._obtain_class(copy_dataset) expected = pd.concat( [ self.dataset, @@ -297,11 +298,10 @@ def test_clinvar__obtain_class(self): ) ], axis=1 ) + observed = ClinVar()._obtain_class(self.dataset) pd.testing.assert_frame_equal(observed, expected) def test_clinvar__obtain_gene(self): - copy_dataset = self.dataset.copy(deep=True) - observed = ClinVar()._obtain_gene(copy_dataset) expected = pd.concat( [ self.dataset, @@ -312,23 +312,22 @@ def test_clinvar__obtain_gene(self): ) ], axis=1 ) + observed = ClinVar()._obtain_gene(self.dataset) pd.testing.assert_frame_equal(observed, expected) def test_clinvar__obtain_review(self): - copy_dataset = self.dataset.copy(deep=True) - observed = ClinVar()._obtain_review(copy_dataset) + # Slightly modified expected since review status 0 is dropped expected = pd.concat( [ - self.dataset, + pd.DataFrame(data=self.dataset.iloc[1, :].values, columns=['INFO'], index=[1]), pd.DataFrame( { - 'review': [0, 3] - } + 'review': [3] + }, index=[1] ) ], axis=1 ) - # Required since review status 0 get dropped - expected.drop(index=expected[expected['review'] == 0].index, inplace=True) + observed = ClinVar()._obtain_review(self.dataset) pd.testing.assert_frame_equal(observed, expected) diff --git a/train_data_creator/test/test_duplicate_processor.py b/train_data_creator/test/test_duplicate_processor.py index 8320540..cb0b2ba 100644 --- a/train_data_creator/test/test_duplicate_processor.py +++ b/train_data_creator/test/test_duplicate_processor.py @@ -2,7 +2,7 @@ import pandas as pd -from src.main.duplicate_processor import DuplicateProcessor +from train_data_creator.src.main.duplicate_processor import DuplicateProcessor class TestDuplicateProcessor(unittest.TestCase): diff --git a/train_data_creator/test/test_exporter.py b/train_data_creator/test/test_exporter.py index cf3b107..8a1b468 100644 --- a/train_data_creator/test/test_exporter.py +++ b/train_data_creator/test/test_exporter.py @@ -3,12 +3,12 @@ import pandas as pd -from src.main.exporter import Exporter -from src.main.utilities import project_root_dir +from train_data_creator.test import get_project_root_dir +from train_data_creator.src.main.exporter import Exporter class TestExporter(unittest.TestCase): - __test_dir__ = os.path.join(project_root_dir, '.test_dir') + __test_dir__ = os.path.join(get_project_root_dir(), '.test_dir') @classmethod def tearDownClass(cls) -> None: diff --git a/train_data_creator/test/test_sample_weighter.py b/train_data_creator/test/test_sample_weighter.py index 4b382d8..c827c35 100644 --- a/train_data_creator/test/test_sample_weighter.py +++ b/train_data_creator/test/test_sample_weighter.py @@ -2,7 +2,7 @@ import pandas as pd -from src.main.sample_weighter import SampleWeighter +from train_data_creator.src.main.sample_weighter import SampleWeighter class TestSampleWeighter(unittest.TestCase): @@ -12,11 +12,9 @@ def test_sample_weighter(self): 'review': [3, 4, 1, 2] } ) - copy_dataset = dataset.copy(deep=True) - observed = SampleWeighter().apply_sample_weight(dataset) expected = pd.concat( [ - copy_dataset, + dataset, pd.DataFrame( { 'sample_weight': [1.0, 1.0, 0.8, 0.9] @@ -24,6 +22,7 @@ def test_sample_weighter(self): ) ], axis=1 ) + observed = SampleWeighter().apply_sample_weight(dataset) pd.testing.assert_frame_equal(observed, expected) diff --git a/train_data_creator/test/test_split_datasets.py b/train_data_creator/test/test_split_datasets.py index 412afe7..7e85c9d 100644 --- a/train_data_creator/test/test_split_datasets.py +++ b/train_data_creator/test/test_split_datasets.py @@ -2,24 +2,23 @@ import pandas as pd -from src.main.split_datasets import SplitDatasets +from train_data_creator.src.main.split_datasets import SplitDatasets class TestSplitDatasets(unittest.TestCase): def test_split(self): dataset = pd.DataFrame( { - '#CHROM': ['1', '2', '3', '4', '5', '6', '7', '8', '9', '10'], - 'POS': [100, 200, 300, 400, 500, 600, 700, 800, 900, 1000], - 'REF': ['A', 'A', 'G', 'C', 'A', 'A', 'G', 'C', 'T', 'CG'], - 'ALT': ['T', 'T', 'C', 'G', 'T', 'T', 'C', 'G', 'A', 'AT'], + '#CHROM': ['1', '2', '4', '5', '6', '7', '8', '10'], + 'POS': [100, 200, 400, 500, 600, 700, 800, 1000], + 'REF': ['A', 'A', 'C', 'A', 'A', 'G', 'C', 'CG'], + 'ALT': ['T', 'T', 'G', 'T', 'T', 'C', 'G', 'AT'], 'source': [ - 'VKGL', 'VKGL', 'ClinVar', 'VKGL', 'VKGL', 'ClinVar', 'ClinVar', 'ClinVar', - 'ClinVar', 'VKGL' + 'VKGL', 'VKGL', 'VKGL', 'VKGL', 'ClinVar', 'ClinVar', 'ClinVar', 'VKGL' ], - 'review': [2, 2, 1, 2, 2, 2, 3, 2, 1, 2], - 'sample_weight': [0.8, 0.8, 0.6, 0.8, 0.8, 0.8, 0.9, 0.8, 0.6, 0.8], - 'binarized_label': [1.0, 1.0, 0.0, 0.0, 1.0, 1.0, 0.0, 1.0, 0.0, 1.0] + 'review': [2, 2, 2, 2, 2, 3, 2, 2], + 'sample_weight': [0.9, 0.9, 0.9, 0.9, 0.9, 1.0, 0.9, 0.9], + 'binarized_label': [1.0, 1.0, 0.0, 1.0, 1.0, 0.0, 1.0, 0.0] } ) splitter = SplitDatasets() diff --git a/train_data_creator/test/test_utilities.py b/train_data_creator/test/test_utilities.py index 047a001..232bbfc 100644 --- a/train_data_creator/test/test_utilities.py +++ b/train_data_creator/test/test_utilities.py @@ -2,7 +2,8 @@ import pandas as pd -from src.main.utilities import correct_order_vcf_notation, equalize_class, apply_binarized_label +from train_data_creator.src.main.utilities import correct_order_vcf_notation, equalize_class, \ + apply_binarized_label class TestUtilities(unittest.TestCase): diff --git a/train_data_creator/test/validators/test_dataset_validator.py b/train_data_creator/test/validators/test_dataset_validator.py index 5e5db6d..e227c08 100644 --- a/train_data_creator/test/validators/test_dataset_validator.py +++ b/train_data_creator/test/validators/test_dataset_validator.py @@ -3,7 +3,7 @@ import pandas as pd -from train_data_creator.src.main.utilities import project_root_dir +from train_data_creator.test import get_project_root_dir from train_data_creator.src.main.validators.dataset_validator import DatasetValidator @@ -11,11 +11,11 @@ class TestDatasetValidator(unittest.TestCase): @classmethod def setUpClass(cls) -> None: cls.vkgl = pd.read_csv( - os.path.join(project_root_dir, 'test', 'resources', 'smol_vkgl.tsv.gz'), + os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_vkgl.tsv.gz'), sep='\t' ) cls.clinvar = pd.read_csv( - os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz'), + os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_clinvar.vcf.gz'), sep='\t', skiprows=27 ) @@ -40,11 +40,18 @@ def test_validate_clinvar_incorr(self): self.assertRaises( KeyError, self.validator.validate_clinvar, - pd.read_csv( - os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz'), - sep='\t', - skiprows=26 - ) + self.clinvar.rename(columns={'#CHROM': 'chr', 'INFO': 'something_not_info'}) + ) + + def test_raise_no_variants(self): + # No variants in the file raise EOFError + vkgl_novars = pd.read_csv( + os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_vkgl_novars.tsv.gz') + ) + self.assertRaises( + EOFError, + self.validator.validate_vkgl, + vkgl_novars ) diff --git a/train_data_creator/test/validators/test_input_validator.py b/train_data_creator/test/validators/test_input_validator.py index d837b77..1ac5692 100644 --- a/train_data_creator/test/validators/test_input_validator.py +++ b/train_data_creator/test/validators/test_input_validator.py @@ -1,41 +1,52 @@ import os import unittest +from stat import S_IREAD -from train_data_creator.src.main.utilities import project_root_dir +from train_data_creator.test import get_project_root_dir from train_data_creator.src.main.validators.input_validator import InputValidator class TestInputValidator(unittest.TestCase): + __DIRECTORY__ = 'some_very_special_directory' + __READONLY_DIRECTORY__ = 'a_readonly_directory' + @classmethod def setUpClass(cls) -> None: cls.validator = InputValidator() + @classmethod + def tearDownClass(cls) -> None: + if cls.__DIRECTORY__ in os.listdir(get_project_root_dir()): + os.removedirs(os.path.join(get_project_root_dir(), cls.__DIRECTORY__)) + if cls.__READONLY_DIRECTORY__ in os.listdir(get_project_root_dir()): + os.removedirs(os.path.join(get_project_root_dir(), cls.__READONLY_DIRECTORY__)) + def test_vkgl_corr(self): - input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_vkgl.tsv.gz') + input_path = os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_vkgl.tsv.gz') self.validator.validate_vkgl(input_path) def test_clinvar_corr(self): - input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz') + input_path = os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_clinvar.vcf.gz') self.validator.validate_clinvar(input_path) def test_vkgl_incorr(self): - input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_clinvar.vcf.gz') + input_path = os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_clinvar.vcf.gz') self.assertRaises( - FileNotFoundError, + IOError, self.validator.validate_vkgl, input_path ) def test_clinvar_incorr(self): - input_path = os.path.join(project_root_dir, 'test', 'resources', 'smol_vkgl.tsv.gz') + input_path = os.path.join(get_project_root_dir(), 'test', 'resources', 'smol_vkgl.tsv.gz') self.assertRaises( - FileNotFoundError, + IOError, self.validator.validate_clinvar, input_path ) def test__validate_file_exist(self): - input_path = os.path.join(project_root_dir, 'test', 'resources', 'not_a_file.tsv.gz') + input_path = os.path.join(get_project_root_dir(), 'test', 'resources', 'not_a_file.tsv.gz') self.assertRaises( FileNotFoundError, self.validator._validate_file_exist, @@ -44,23 +55,38 @@ def test__validate_file_exist(self): ) def test_output_not_directory(self): - output = os.path.join('/', 'not_a_directory') + output = os.path.join(get_project_root_dir(), 'not_a_directory', 'not_a_directory') self.assertRaises( OSError, self.validator.validate_output, output ) + def test_output_not_writable(self): + output = os.path.join(get_project_root_dir(), self.__READONLY_DIRECTORY__) + os.mkdir(os.path.join(output)) + os.chmod(output, S_IREAD) + # Testing if an existing not writable directory raises OSError + self.assertRaises( + OSError, + self.validator.validate_output, + output + ) + # Testing if making a new directory in a not writable directory raises OSError + self.assertRaises( + OSError, + self.validator.validate_output, + os.path.join(output, 'not_a_directory') + ) + def test_output_back_to_parent(self): - output = os.path.join(project_root_dir, 'not_a_directory') - print(output) + output = os.path.join(get_project_root_dir(), self.__DIRECTORY__) self.validator.validate_output(output) - directories = os.listdir(project_root_dir) + directories = os.listdir(get_project_root_dir()) full_directories = [] for directory in directories: - full_directories.append(str(os.path.join(project_root_dir, directory))) + full_directories.append(str(os.path.join(get_project_root_dir(), directory))) self.assertIn(output, full_directories) - os.removedirs(output) if __name__ == '__main__': diff --git a/utility_scripts/vep_to_train.py b/utility_scripts/vep_to_train.py new file mode 100644 index 0000000..2e73a04 --- /dev/null +++ b/utility_scripts/vep_to_train.py @@ -0,0 +1,121 @@ +import argparse + +import numpy as np +import pandas as pd + + +SAMPLE_WEIGHTS = [0.8, 0.9, 1.0] + + +class CommandLineDigest: + def __init__(self): + parser = self._create_argument_parser() + self.arguments = parser.parse_args() + + def _create_argument_parser(self): + parser = argparse.ArgumentParser( + prog='Make VEP TSV train ready', + description='Converts an VEP output TSV (after conversion) to make it train ready.' + 'PLEASE NOTE: This script does NOT validate your input!' + ) + required = parser.add_argument_group('Required arguments') + + required.add_argument( + '-i', + '--input', + type=str, + required=True, + help='Input location of the VEP TSV' + ) + required.add_argument( + '-o', + '--output', + type=str, + required=True, + help='Output path + filename' + ) + required.add_argument( + '-a', + '--assembly', + action='store_true', + required=True, + help='Flag to enable GRCh38 mode.' + ) + return parser + + def get_argument(self, argument_key): + value = None + if argument_key in self.arguments: + value = getattr(self.arguments, argument_key) + return value + + +def main(): + print('Parsing CLI') + cli = CommandLineDigest() + data_path = cli.get_argument('input') + output = cli.get_argument('output') + grch38 = cli.get_argument('assembly') + print('') + + print('Reading in dataset') + data = pd.read_csv(data_path, sep='\t', na_values='.') + print('Read in dataset.') + print(f'Shape: {data.shape}') + print(f'Head:\n{data.head()}\n') + + print('Dropping entries without gene.') + before_drop = data.shape[0] + data.drop(index=data[data['%SYMBOL'].isnull()].index, inplace=True) + after_drop = data.shape[0] + print(f'Dropped {before_drop-after_drop} variants.\n') + + if grch38: + print('Converting chromosome column') + y = np.append(np.arange(1, 23).astype(str), ['X', 'Y', 'MT']) + print( + f'Dropping {data.drop(data[~data["%CHROM"].isin(y)].shape[0])} ' + f'rows due to unknown chromosome.' + ) + data.drop(data[~data["%CHROM"].isin(y)].index, inplace=True) + print('Conversion done.\n') + + print('Dropping full duplicates') + print(f'Dropping {data[data.duplicated()].shape[0]} duplicates') + data.drop_duplicates(inplace=True) + print('Dropping duplicates done.\n') + + print('Dropping mismatching gene entries.') + before_drop = data.shape[0] + data.drop( + index=data[data['%ID'].str.split('_', expand=True)[4] != data['%SYMBOL']].index, + inplace=True + ) + after_drop = data.shape[0] + print(f'Dropped {before_drop-after_drop} variants.\n') + + print('Extracting sample weight and binarized_label') + data['binarized_label'] = data['%ID'].str.split('_', expand=True)[5].astype(float) + data['sample_weight'] = data['%ID'].str.split('_', expand=True)[6].astype(float) + print('') + + print('Correcting possible errors within binarized_label or sample_weight') + before_drop = data.shape[0] + # Drop everything that doesn't have a binarized_label, also drop unused columns + data.drop(index=data[data['binarized_label'].isnull()].index, columns=['%ID'], inplace=True) + data.drop(index=data[~data['binarized_label'].isin([0.0, 1.0])].index, inplace=True) + data.drop(index=data[~data['sample_weight'].isin(SAMPLE_WEIGHTS)].index, inplace=True) + after_drop = data.shape[0] + print(f'Dropped {before_drop-after_drop} variants due to incorrect binarized_label or ' + f'sample_weight.\n') + + print('Please check the sample weights:') + print(data[['binarized_label', 'sample_weight']].value_counts()) + print('') + + print(f'Done! Exporting to {output}') + data.to_csv(output, index=False, compression='gzip', na_rep='.') + + +if __name__ == '__main__': + main() diff --git a/utility_scripts/vep_to_tsv.sh b/utility_scripts/vep_to_tsv.sh index f305dea..e01c4d8 100755 --- a/utility_scripts/vep_to_tsv.sh +++ b/utility_scripts/vep_to_tsv.sh @@ -6,6 +6,8 @@ set -e # Defines error echo. errcho() { echo "$@" 1>&2; } +readonly PRE_HEADER="%CHROM\t%POS\t%ID\t%REF\t%ALT\t%Consequence\t%SYMBOL\t%SYMBOL_SOURCE\t%Gene\t%Feature\t%cDNA_position\t%CDS_position\t%Protein_position\t%Amino_acids\t%STRAND\t%SIFT\t%PolyPhen\t%DOMAINS\t%MOTIF_NAME\t%HIGH_INF_POS\t%MOTIF_SCORE_CHANGE\t%EXON\t%INTRON" + # Usage. readonly USAGE="Slightly modified version of the CAPICE supplied VEP VCF output to CAPICE TSV converter @@ -102,9 +104,7 @@ processFile() { local output="${output%.gz}" # Strips '.gz' to better work with code below. local output_tmp="${output}.tmp" - local -r pre_header="%CHROM\t%POS\t%ID\t%REF\t%ALT\t%Consequence\t%SYMBOL\t%SYMBOL_SOURCE\t%HGNC_ID\t%Feature\t%cDNA_position\t%CDS_position\t%Protein_position\t%Amino_acids\t%STRAND\t%SIFT\t%PolyPhen\t%DOMAINS\t%MOTIF_NAME\t%HIGH_INF_POS\t%MOTIF_SCORE_CHANGE\t%EXON\t%INTRON" - - local format="${pre_header}\n" + local format="${PRE_HEADER}\n" local args=() args+=("+split-vep") @@ -119,7 +119,7 @@ processFile() { echo "BCFTools finished, building output file." - echo -e "${pre_header}" | cat - "${output_tmp}" > "${output}" && rm "${output_tmp}" + echo -e "${PRE_HEADER}" | cat - "${output_tmp}" > "${output}" && rm "${output_tmp}" echo "Output file ready, gzipping." From 0ef6cf1c2472c18155f2031ccc0e1d25f0256f00 Mon Sep 17 00:00:00 2001 From: SietsmaRJ Date: Thu, 10 Feb 2022 11:56:18 +0100 Subject: [PATCH 6/9] - QoL updates --- README.md | 21 +++-- utility_scripts/vep_to_train.py | 17 ++++- utility_scripts/vep_to_tsv.sh | 131 -------------------------------- 3 files changed, 29 insertions(+), 140 deletions(-) mode change 100644 => 100755 utility_scripts/vep_to_train.py delete mode 100755 utility_scripts/vep_to_tsv.sh diff --git a/README.md b/README.md index e435544..00070e0 100644 --- a/README.md +++ b/README.md @@ -44,6 +44,17 @@ _(For a more detailed explanation on creating the train-test and validation data [train_data_creator](./train_data_creator/README.md))_ 1. Make new [CAPICE](https://github.com/molgenis/capice) release, containing added or removed processors and/or code changes supporting a new model. + 1. Steps: + 2. Newly added features have been added to the [impute json](https://github.com/molgenis/capice/blob/master/CAPICE_example/example_impute_values.json) and/or deprecated features have been removed. + 3. Apply changes in features to PRE_HEADER in the [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh). + 4. Annotate new training VCF using VEP and convert the VCF using the [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (raw file: ) (note: use `-t` when using the conversion tool) + 5. Make training TSV train ready using . + 6. Use newly generated training TSV to create new [PoC](https://github.com/molgenis/capice/blob/master/tests/resources/xgb_booster_poc.pickle.dat) model. + 7. Update (raw file: ) with altered features. + 8. Update [breakends_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/breakends_vep.tsv.gz) (raw file: [breakends.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/breakends.vcf.gz)) with altered features. + 9. Update [edge_cases_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/edge_cases_vep.tsv.gz) (raw file: [edge_cases.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/edge_cases.vcf.gz)) with altered features. + 10. Update [symbolic_alleles_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/symbolic_alleles_vep.tsv.gz) (raw file: [symbolic_alleles.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/symbolic_alleles.vcf.gz)) with altered features. + 11. Run [CAPICE](https://github.com/molgenis/capice) tests. 2. Download latest non-public GRCh37 VKGL (`/apps/data/VKGL/GRCh37`) and [Clinvar](https://ftp.ncbi.nlm.nih.gov/pub/clinvar/vcf_GRCh37/) datasets. 3. Use [train_data_creator](./train_data_creator/README.md) to create a train-test and validation VCFs. @@ -57,14 +68,12 @@ _(For a more detailed explanation on creating the train-test and validation data 9. Lift over not-annotated VCFs to GRCh38 using `lifover_variants.sh`. 1. `sbatch lifover_variants.sh -i -o ` (please note: do not supply an extension as it doesn't produce a single file) 10. Use the VEP singularity image to annotate the GRCh38 VCF files. -11. (Optional when new feature is introduced or removed) Add (or remove) feature to PRE_HEADER in bash - script `vep_to_tsv.sh`. -12. Convert VEP annotated VCFs back to TSV using `vep_to_tsv.sh` - 1. `./utility_scripts/vep_to_tsh.sh -i -o ` +12. Convert VEP annotated VCFs back to TSV using [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (using `-t`) + 1. `capice/scripts/convert_vep_vcf_to_tsv_capice.sh -i -o -t` 13. Process GRCH37 TSV 1. `python3 ./utility_scripts/vep_to_train.py -i /path/to/vep.tsv.gz -o /path/to/vep_processed.tsv.gz` -14. Repeat for GRCh37 validation (see step 13) -15. Repeat steps 12 and 13 for train-test and validation for GRCh38 (add the `-a` flag to the `vep_to_train.py`). +14. Repeat for GRCh37 validation (see step 12) +15. Repeat steps 11 and 12 for train-test and validation for GRCh38 (add the `-a` flag to the `vep_to_train.py`). 16. Update imputing JSON accordingly to the newly features added and/or removed. 17. Make sure the latest release of CAPICE made in step 1 is available on the GCC cluster 1. `pip install capice` (be sure to install within a virtual environment or use the singularity image) diff --git a/utility_scripts/vep_to_train.py b/utility_scripts/vep_to_train.py old mode 100644 new mode 100755 index 2e73a04..4e6bbf1 --- a/utility_scripts/vep_to_train.py +++ b/utility_scripts/vep_to_train.py @@ -1,4 +1,7 @@ +#!/usr/bin/env python3 + import argparse +import warnings import numpy as np import pandas as pd @@ -19,6 +22,7 @@ def _create_argument_parser(self): 'PLEASE NOTE: This script does NOT validate your input!' ) required = parser.add_argument_group('Required arguments') + optional = parser.add_argument_group('Optional arguments') required.add_argument( '-i', @@ -34,11 +38,10 @@ def _create_argument_parser(self): required=True, help='Output path + filename' ) - required.add_argument( + optional.add_argument( '-a', '--assembly', action='store_true', - required=True, help='Flag to enable GRCh38 mode.' ) return parser @@ -113,8 +116,16 @@ def main(): print(data[['binarized_label', 'sample_weight']].value_counts()) print('') + print(f'Final shape of data: {data.shape}') + print(f'Of which benign: {data[data["binarized_label"] == 0].shape[0]}') + print(f'Of which pathogenic: {data[data["binarized_label"] == 1].shape[0]}') + n_other = data[~data["binarized_label"].isin([0, 1])].shape[0] + if n_other > 0: + warnings.warn(f'Of which other: {n_other}') + print('') + print(f'Done! Exporting to {output}') - data.to_csv(output, index=False, compression='gzip', na_rep='.') + data.to_csv(output, index=False, compression='gzip', na_rep='.', sep='\t') if __name__ == '__main__': diff --git a/utility_scripts/vep_to_tsv.sh b/utility_scripts/vep_to_tsv.sh deleted file mode 100755 index e01c4d8..0000000 --- a/utility_scripts/vep_to_tsv.sh +++ /dev/null @@ -1,131 +0,0 @@ -#!/bin/bash - -# Stops script if any error occurs. -set -e - -# Defines error echo. -errcho() { echo "$@" 1>&2; } - -readonly PRE_HEADER="%CHROM\t%POS\t%ID\t%REF\t%ALT\t%Consequence\t%SYMBOL\t%SYMBOL_SOURCE\t%Gene\t%Feature\t%cDNA_position\t%CDS_position\t%Protein_position\t%Amino_acids\t%STRAND\t%SIFT\t%PolyPhen\t%DOMAINS\t%MOTIF_NAME\t%HIGH_INF_POS\t%MOTIF_SCORE_CHANGE\t%EXON\t%INTRON" - -# Usage. -readonly USAGE="Slightly modified version of the CAPICE supplied VEP VCF output to CAPICE TSV converter - -The modification is that also the ID column and the gnomad allele frequency are exported. - -Usage: -convert_vep_to_tsv_capice.sh -i -o --i required: The VEP output VCF --o required: The directory and output filename for the CAPICE .tsv.gz - -Example: -bash convert_vep_vcf_to_tsv_capice.sh -i vep_out.vcf -o capice_in.tsv.gz - -Requirements: -BCFTools -" - -main() { - digestCommandLine "$@" - processFile -} - -digestCommandLine() { - while getopts i:o:h flag - do - case "${flag}" in - i) input=${OPTARG};; - o) output=${OPTARG};; - h) - echo "${USAGE}" - exit;; - \?) - errcho "Error: invalid option" - echo "${USAGE}" - exit 1;; - esac - done - - validateCommandLine -} - -validateCommandLine() { - local valid_command_line=true - - # Validate if variable is set & not empty. - if [ -z "${input}" ] - then - valid_command_line=false - errcho "input file not set/empty" - else - # Validate if input file exists. - if [ ! -f "${input}" ] - then - valid_command_line=false - errcho "input file does not exist" - else - # Validate allowed input filetype. - case $(file --mime-type -b "${input}") in - text/plain);; - application/*gzip);; - *) - valid_command_line=false - errcho "input file has invalid type (plain text/gzip allowed)";; - esac - fi - fi - - # Validate if variable is set & not empty. - if [ -z "${output}" ] - then - valid_command_line=false - errcho "output file not set/empty" - else - # Validates proper output filename. - if [[ "${output}" != *.tsv.gz ]] - then - valid_command_line=false - errcho "output filename must end with '.tsv.gz'" - else - # Validates if output doesn't file already exist. - if [ -f "${output}" ] - then - valid_command_line=false - errcho "output file already exists" - fi - fi - fi - - # If a the command line arguments are invalid, exits with code 1. - if [[ "${valid_command_line}" == false ]]; then errcho "Exiting."; exit 1; fi -} - -processFile() { - local output="${output%.gz}" # Strips '.gz' to better work with code below. - local output_tmp="${output}.tmp" - - local format="${PRE_HEADER}\n" - - local args=() - args+=("+split-vep") - args+=("-d") - args+=("-f" "${format}") - args+=("-o" "${output_tmp}") - args+=("${input}") - - echo "Starting BCFTools." - - bcftools "${args[@]}" - - echo "BCFTools finished, building output file." - - echo -e "${PRE_HEADER}" | cat - "${output_tmp}" > "${output}" && rm "${output_tmp}" - - echo "Output file ready, gzipping." - - gzip "${output}" - - echo "Done." -} - -main "$@" From 766664e31398d4a1560c1f6b684edc90c213ce03 Mon Sep 17 00:00:00 2001 From: SietsmaRJ Date: Mon, 14 Feb 2022 14:11:57 +0100 Subject: [PATCH 7/9] feat: QoL features - Added script to automate validating newly trained models --- README.md | 190 ++------------- utility_scripts/compare_old_model.py | 346 +++++++++++++++++++++++++++ utility_scripts/vep_to_train.py | 42 +++- 3 files changed, 412 insertions(+), 166 deletions(-) create mode 100755 utility_scripts/compare_old_model.py diff --git a/README.md b/README.md index 00070e0..6d28839 100644 --- a/README.md +++ b/README.md @@ -68,28 +68,25 @@ _(For a more detailed explanation on creating the train-test and validation data 9. Lift over not-annotated VCFs to GRCh38 using `lifover_variants.sh`. 1. `sbatch lifover_variants.sh -i -o ` (please note: do not supply an extension as it doesn't produce a single file) 10. Use the VEP singularity image to annotate the GRCh38 VCF files. -12. Convert VEP annotated VCFs back to TSV using [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (using `-t`) +11. Convert VEP annotated VCFs back to TSV using [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (using `-t`) 1. `capice/scripts/convert_vep_vcf_to_tsv_capice.sh -i -o -t` -13. Process GRCH37 TSV +12. Process GRCH37 TSV 1. `python3 ./utility_scripts/vep_to_train.py -i /path/to/vep.tsv.gz -o /path/to/vep_processed.tsv.gz` -14. Repeat for GRCh37 validation (see step 12) -15. Repeat steps 11 and 12 for train-test and validation for GRCh38 (add the `-a` flag to the `vep_to_train.py`). -16. Update imputing JSON accordingly to the newly features added and/or removed. -17. Make sure the latest release of CAPICE made in step 1 is available on the GCC cluster +13. Repeat for GRCh37 validation (see step 12) +14. Repeat steps 11 and 12 for train-test and validation for GRCh38 (add the `-a` flag to the `vep_to_train.py`). +15. Update imputing JSON accordingly to the newly features added and/or removed. +16. Make sure the latest release of CAPICE made in step 1 is available on the GCC cluster 1. `pip install capice` (be sure to install within a virtual environment or use the singularity image) -18. Use the JSON made in step 16 and the train-test TSV made in step 12 to start the train protocol of CAPICE +17. Use the JSON made in step 16 and the train-test TSV made in step 12 to start the train protocol of CAPICE 1. You may want to use a custom script that loads the latest Python module, activates the virtual environment and activates the and then activates the train protocol. It can take 5 hours for a new model to train. 2. `module load ` 3. `source ./capice/venv/bin/activate` 4. `capice train -i -m -o ` -19. Attach new models to [CAPICE](https://github.com/molgenis/capice) and [capice-resources](https://github.com/molgenis/capice-resources) releases. -20. Use new model generated in step 20 to generate CAPICE results file of the validation TSV. -21. Use latest non `Release Candidate` model to generate CAPICE results file of the same validation TSV. -22. Merge old results with new results, in combination with their true original binarized label and Consequence (true original label and Consequence can be obtained from the VEP output VCF/TSV, combination of the ID column and Consequence column). - 1. Steps 22 through 25 are shown in [Validate](#Validate). -23. Plot global AUC comparison between old and new results and violinplot comparison between old and new scores. -24. Repeat step 23 but for each and every Consequence. -25. Export plots to the validation directory, following the release structure. +18. Attach new models to [CAPICE](https://github.com/molgenis/capice) and [capice-resources](https://github.com/molgenis/capice-resources) releases. +19. Use new model generated in step 20 to generate CAPICE results file of the validation TSV. +20. Use latest non `Release Candidate` model to generate CAPICE results file of the same validation TSV. +21. Use `compare_old_model.py` in `utility_scripts` to compare performance of an old model to a new model. + 1. `compare_old_model.py --old_model_results --vep_processed_capice_input --new_model_results --output ` ## Making train-test and validation VCF files @@ -102,9 +99,9 @@ module. VEP is used to add annotations to the train-test and validation files. The following command is a good representation of what VEP command should be called: ```commandline -vep --input_file --format vcf --output_file --vcf --compress_output gzip --regulatory --sift s --polyphen s --domains --numbers --canonical --symbol --shift_3prime 1 --allele_number --no_stats --offline --cache --dir_cache */path/to/latest/vep/cache* --species "homo_sapiens" --assembly *GRCh37 or GRCh38* --refseq --use_given_ref --exclude_predicted --use_given_ref --flag_pick_allele --force_overwrite --fork 4 --dont_skip --allow_non_variant --per_gene +vep --input_file --format vcf --output_file --vcf --compress_output gzip --sift s --polyphen s --numbers --symbol --shift_3prime 1 --allele_number --no_stats --offline --cache --dir_cache */path/to/latest/vep/cache* --species "homo_sapiens" --assembly *GRCh37 or GRCh38* --refseq --use_given_ref --exclude_predicted --use_given_ref --flag_pick_allele --force_overwrite --fork 4 --dont_skip --allow_non_variant --per_gene ``` -_(--input_file, --output_file and --assembly have to be manually altered)_ +_(`--input_file`, `--output_file` and `--assembly` have to be manually altered)_ _Command can vary based on the training features._ @@ -144,154 +141,17 @@ Work in Progress ## Validate -The 2 old and new result files have to be merged back together, combined with their true original binarized_label and the variant Consequence. -Both binarized_label and Consequence can be found in the VEP output VCF or TSV (if it still contains the ID column). - -Clean up the variants that can't be merged with their true binarized_label or to their new label. - -Then use matplotlib (or seaborn, or whatever) to plot the "old" AUC vs the "new" AUC, combined with Violinplots of the distribution of the score values of the old model, new model and their true labels. -Do the same on a per Consequence level. - -Comparing an "old" model (generated with CAPICE 1.3.1) to a new model (CAPICE-3.0.0-beta1) will look something like this: - -```python3 -import numpy as np -from matplotlib import pyplot as plt -from sklearn.metrics import roc_auc_score -import pandas as pd -import math - -# Reading in data -cadd = pd.read_csv('/path/to/old_capice_output.txt', sep='\t') -original_labels = pd.read_csv('/path/to/vep_output_validation.tsv.gz', sep='\t') -vep = pd.read_csv('/path/to/new_capice_output.tsv.gz', sep='\t') - -# Making merge column -cadd['ID'] = cadd[['chr_pos_ref_alt', 'GeneName']].astype(str).agg('_'.join, axis=1) -vep['ID'] = vep[['chr', 'pos', 'ref', 'alt', 'gene_name']].astype(str).agg('_'.join, axis=1) - -# Getting the true original labels -original_labels['binarized_label'] = original_labels['%ID'].str.split('_', expand=True)[5].astype(float) -original_labels['ID'] = original_labels['%ID'].str.split('_', expand=True)[:5].astype(str).agg('_'.join, axis=1) - -# Preparing all datasets -vep = vep[['ID', 'score']] -vep._is_copy = None -vep.rename(columns={'score': 'score_new'}, inplace=True) -cadd.rename(columns={'probabilities': 'score_old'}) -original_labels = original_labels[['ID', 'binarized_label']] -original_labels._is_copy = None - -# Merging -merge = cadd.merge(original_labels, on='ID', how='left') -merge.drop(index=merge[merge['binarized_label'].isnull()].index, inplace=True) -merge = merge.merge(vep, on='ID', how='left') -merge.drop(index=merge[merge['score_new'].isnull()].index, inplace=True) - -# Preparing plots -consequences = merge['Consequence'].unique() -ncols = 4 -nrows = math.ceil((consequences.size / ncols) + 1) -index = 1 -fig_auc = plt.figure(figsize=(20, 40)) -fig_auc.suptitle('Old model vs new model AUC comparison.') -fig_vio = plt.figure(figsize=(20, 40)) -fig_vio.suptitle('Old model vs new model score distributions.') -fig_box = plt.figure(figsize=(20, 40)) -fig_box.suptitle('Old model vs new model score closeness (difference to true label)') - -# Calculating global AUC -auc_old = round(roc_auc_score(merge['binarized_label'], merge['score_old']), 4) -auc_new = round(roc_auc_score(merge['binarized_label'], merge['score_new']), 4) - -# Plotting global AUC -ax_auc = fig_auc.add_subplot(nrows, ncols, index) -ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') -ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') -ax_auc.set_title(f'Global (n={merge.shape[0]})') -ax_auc.set_xticks([1, 2], ['Old', 'New']) -ax_auc.set_xlim(0.0, 3.0) -ax_auc.set_ylim(0.0, 1.0) -ax_auc.legend(loc='lower right') - -# Plotting Violinplot for global -ax_vio = fig_vio.add_subplot(nrows, ncols, index) -ax_vio.violinplot(merge[['score_old', 'binarized_label', 'score_new']]) -ax_vio.set_title(f'Global (n={merge.shape[0]})') -ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) -ax_vio.set_xlim(0.0, 4.0) -ax_vio.set_ylim(0.0, 1.0) - -# Plotting the score differences to the true label -merge['score_diff_old'] = abs(merge['binarized_label'] - merge['score_old']) -merge['score_diff_new'] = abs(merge['binarized_label'] - merge['score_new']) -ax_box = fig_box.add_subplot(nrows, ncols, index) -ax_box.boxplot( - [ - merge[merge['binarized_label'] == 0]['score_diff_old'], - merge[merge['binarized_label'] == 0]['score_diff_new'], - merge[merge['binarized_label'] == 1]['score_diff_old'], - merge[merge['binarized_label'] == 1]['score_diff_new'] - ], labels=['B_old', 'B_new', 'P_old', 'P_new'] -) -ax_box.set_title(f'Global (n={merge.shape[0]})') - -# Global plots have been made, now for each consequence -index = 2 -for consequence in consequences: - print(f'Currently processing: {consequence}') - # Subsetting - subset = merge[merge['Consequence'] == consequence] - - # Calculating - # Try except because when an consequence is encountered with only 1 label, roc_auc_score will throw an error - try: - auc_old = round(roc_auc_score(subset['binarized_label'], subset['score_old']), 4) - except ValueError: - print(f'For consequence {consequence}, AUC old could not be calculated.') - continue - try: - auc_new = round(roc_auc_score(subset['binarized_label'], subset['score_new']), 4) - except ValueError: - print(f'For consequence {consequence}, AUC new could not be calculated.') - continue - - # Plotting auc - ax_auc = fig_auc.add_subplot(nrows, ncols, index) - ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') - ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') - ax_auc.set_title(f'{consequence} (n={subset.shape[0]})') - ax_auc.set_xticks([1, 2], ['Old', 'New']) - ax_auc.set_xlim(0.0, 3.0) - ax_auc.set_ylim(0.0, 1.0) - ax_auc.legend(loc='lower right') - - # Plotting Violinplot for global - ax_vio = fig_vio.add_subplot(nrows, ncols, index) - ax_vio.violinplot(subset[['score_old', 'binarized_label', 'score_new']]) - ax_vio.set_title(f'{consequence} (n={subset.shape[0]})') - ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) - ax_vio.set_xlim(0.0, 4.0) - ax_vio.set_ylim(0.0, 1.0) - - # Plotting boxplots - ax_box = fig_box.add_subplot(nrows, ncols, index) - ax_box.boxplot( - [ - subset[subset['binarized_label'] == 0]['score_diff_old'], - subset[subset['binarized_label'] == 0]['score_diff_new'], - subset[subset['binarized_label'] == 1]['score_diff_old'], - subset[subset['binarized_label'] == 1]['score_diff_new'] - ], labels=['B_old', 'B_new', 'P_old', 'P_new'] - ) - ax_box.set_title(f'{consequence} (n={subset.shape[0]})') - - index += 1 - -fig_auc.savefig('/path/to/save/directory/aucs.png') -fig_vio.savefig('/path/to/save/directory/violins.png') -fig_box.savefig('/path/to/save/directory/box.png') -``` +Merging the old and new validation datafiles happens within `utility_scripts/compare_old_model.py`. +This script merges the old results file with a file containing the original labels (the direct output of a TSV converted VEP output using the `-t` flag of `conver_vep_vcf_to_tsv_capice.sh` of [CAPICE](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) is perfect). +After that merge and some cleanup of columns that are not going to be used anymore, +the new results file is merged on top of the old results merged with their original true labels. + +After this merge, AUC is calculated globally, as well as an absolute score difference between the predicted score and the true label. +These global results are then plotted, and AUC calculations are performed over all consequences present within the **old capice** datafile, as well as the absolute score difference. + +This absolute score difference tells us something of how close the scores are to the true label, where 1 means the score is far off from the true label and 0 means the score matches the label. We want 0. + +Furthermore, a table of the feature importances of the new model is plotted aswell, so you can see what is and what is not important. Compare the results of Old vs New and discus within the team, decide on next steps. diff --git a/utility_scripts/compare_old_model.py b/utility_scripts/compare_old_model.py new file mode 100755 index 0000000..401b332 --- /dev/null +++ b/utility_scripts/compare_old_model.py @@ -0,0 +1,346 @@ +#!/usr/bin/env python3 + +import os +import argparse +import warnings + +import math +import pickle +import pandas as pd +from matplotlib import pyplot as plt +from sklearn.metrics import roc_auc_score + + +# Defining errors +class IncorrectFileError(Exception): + pass + + +class DataError(Exception): + pass + + +class CommandLineDigest: + def __init__(self): + parser = self._create_argument_parser() + self.arguments = parser.parse_args() + + def _create_argument_parser(self): + parser = argparse.ArgumentParser( + prog='Make VEP TSV train ready', + description='Converts an VEP output TSV (after conversion) to make it train ready.' + 'PLEASE NOTE: This script does NOT validate your input!' + ) + required = parser.add_argument_group('Required arguments') + + required.add_argument( + '--old_model_results', + type=str, + required=True, + help='Input location of the results file generated with the old CAPICE model ' + '(XGBoost >= 0.90). Has to be a (gzipped) tsv!' + ) + + required.add_argument( + '--new_model_results', + type=str, + required=True, + help='Input location of the results file generated with the new CAPICE model ' + '(XGBoost == 1.4.2). Has to be a gzipped tsv!' + ) + + required.add_argument( + '--vep_processed_capice_input', + type=str, + required=True, + help='Input location of the new CAPICE (XGBoost == 1.4.2) input TSV, processed using ' + 'the -t flag in the conversion script. Has to be a gzipped tsv!' + ) + + required.add_argument( + '--new_model', + type=str, + required=True, + help='Input location of the XGBoost == 1.4.2 model. Has to be a .pickle.dat!' + ) + + required.add_argument( + '--output', + type=str, + required=True, + help='Output directory.' + ) + + return parser + + def get_argument(self, argument_key): + value = None + if argument_key in self.arguments: + value = getattr(self.arguments, argument_key) + return value + + +class Validator: + + def validate_old_input_argument(self, old_input_path): + self._validate_argument(old_input_path, ('.tsv', '.tsv.gz')) + + def validate_ol_input_argument(self, ol_input_path): + self._validate_argument(ol_input_path, '.tsv.gz') + + def validate_new_input_argument(self, new_input_path): + self._validate_argument(new_input_path, '.tsv.gz') + + def validate_model_input_argument(self, model_input_path): + self._validate_argument(model_input_path, '.pickle.dat') + + @staticmethod + def _validate_argument(argument, extension): + if not argument.endswith(extension): + raise IncorrectFileError( + f'Argument {argument} was supplied an incorrect extension. ' + f'Required extensions: {extension}' + ) + + @staticmethod + def validate_output_argument(output): + if not os.path.isdir(output): + warnings.warn(f'Output path {output} does not exist! Creating...') + try: + os.makedirs(output) + except Exception as e: + print(f'Error encoutered creating output path: {e}') + exit(1) + + def validate_old_dataset(self, data): + required_columns = ['chr_pos_ref_alt', 'GeneName', 'probabilities'] + self._validate_dataframe(data, required_columns, 'Old CAPICE generated dataset') + + def validate_ol_dataset(self, data): + required_columns = ['%ID'] + self._validate_dataframe(data, required_columns, 'Original labels dataset') + + def validate_new_dataset(self, data): + required_columns = ['score', 'chr', 'pos', 'ref', 'alt', 'gene_name'] + self._validate_dataframe(data, required_columns, 'New CAPICE generated dataset') + + @staticmethod + def _validate_dataframe(data, required_columns, dataset): + for column in required_columns: + if column not in data.columns: + raise DataError(f'Required column {column} not found in: {dataset}!') + + +def main(): + print('Obtaining command line arguments') + cla = CommandLineDigest() + cadd_location = cla.get_argument('old_model_results') + ol_location = cla.get_argument('vep_processed_capice_input') + vep_location = cla.get_argument('new_model_results') + model_location = cla.get_argument('new_model') + output = cla.get_argument('output') + print('Validating command line arguments') + validator = Validator() + validator.validate_old_input_argument(cadd_location) + validator.validate_ol_input_argument(ol_location) + validator.validate_new_input_argument(vep_location) + validator.validate_model_input_argument(model_location) + validator.validate_output_argument(output) + print('Arguments passed\n') + + # Reading in data + print('Reading data') + cadd = pd.read_csv(cadd_location, sep='\t') + original_labels = pd.read_csv(ol_location, sep='\t') + vep = pd.read_csv(vep_location, sep='\t') + print('Validating data') + validator.validate_old_dataset(cadd) + validator.validate_ol_dataset(original_labels) + validator.validate_new_dataset(vep) + print('Data passed, processing model data') + + with open(model_location, 'rb') as model_file: + model = pickle.load(model_file) + importances = model.get_booster().get_score(importance_type='gain') + importances_dataframe = pd.DataFrame(data=list(importances.values()), + index=list(importances.keys()), + columns=['score']).sort_values(by='score', ascending=False) + importances_dataframe['feature'] = importances_dataframe.index + importances_dataframe.reset_index(drop=True, inplace=True) + print('All data loaded:') + print(f'Amount of variants within old CAPICE generated dataset: {cadd.shape[0]}. ' + f'Columns: {cadd.shape[1]}') + print(f'Amount of variants within the original labels dataset: {original_labels.shape[0]}. ' + f'Columns: {original_labels.shape[1]}') + print(f'Amount of variants within new CAPICE generated dataset ' + f'(should match the original labels dataset!): {vep.shape[0]}. ' + f'Columns: {vep.shape[1]}\n') + + print('Starting making merge columns.') + # Making merge column + cadd['ID'] = cadd[['chr_pos_ref_alt', 'GeneName']].astype(str).agg('_'.join, axis=1) + vep['ID'] = vep[['chr', 'pos', 'ref', 'alt', 'gene_name']].astype(str).agg('_'.join, axis=1) + + # Getting the true original labels + original_labels['binarized_label'] = original_labels['%ID'].str.split('_', expand=True)[ + 5].astype(float) + original_labels['ID'] = original_labels['%ID'].str.split('_', expand=True).loc[:, :4].astype( + str).agg('_'.join, axis=1) + print('Merge columns made, starting cleaning.') + + # Preparing all datasets + vep = vep[['ID', 'score']] + vep._is_copy = None + vep.rename(columns={'score': 'score_new'}, inplace=True) + cadd.rename(columns={'probabilities': 'score_old'}, inplace=True) + original_labels = original_labels[['ID', 'binarized_label']] + original_labels._is_copy = None + print('Cleaning done.\n') + + print('Starting merge.') + # Merging + merge = cadd.merge(original_labels, on='ID', how='left') + merge.drop(index=merge[merge['binarized_label'].isnull()].index, inplace=True) + merge = merge.merge(vep, on='ID', how='left') + merge.drop(index=merge[merge['score_new'].isnull()].index, inplace=True) + print(f'Merge done. Merge has {merge.shape[0]} variants.\n') + + print('Preparing plots.') + # Preparing plots + consequences = merge['Consequence'].unique() + ncols = 4 + nrows = math.ceil((consequences.size / ncols) + 1) + index = 1 + fig_auc = plt.figure(figsize=(20, 40)) + fig_auc.suptitle( + f'Old model vs new model AUC comparison.\n' + f'Old: {cadd_location}\n' + f'New: {vep_location}') + fig_vio = plt.figure(figsize=(20, 40)) + fig_vio.suptitle( + f'Old model vs new model score distributions.\n' + f'Old: {cadd_location}\n' + f'New: {vep_location}') + fig_box = plt.figure(figsize=(20, 40)) + fig_box.suptitle( + f'Old model vs new model score closeness (difference to true label)\n' + f'Old: {cadd_location}\n' + f'New: {vep_location}') + print('Preparation done.\n') + + print('Calculating global AUC.') + # Calculating global AUC + auc_old = round(roc_auc_score(merge['binarized_label'], merge['score_old']), 4) + auc_new = round(roc_auc_score(merge['binarized_label'], merge['score_new']), 4) + print(f'Global AUC calculated, old: {auc_old} and new: {auc_new}') + + print('Plotting global AUC.') + # Plotting global AUC + ax_auc = fig_auc.add_subplot(nrows, ncols, index) + ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') + ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') + ax_auc.set_title(f'Global (n={merge.shape[0]})') + ax_auc.set_xticks([1, 2], ['Old', 'New']) + ax_auc.set_xlim(0.0, 3.0) + ax_auc.set_ylim(0.0, 1.0) + ax_auc.legend(loc='lower right') + + # Plotting Violinplot for global + ax_vio = fig_vio.add_subplot(nrows, ncols, index) + ax_vio.violinplot(merge[['score_old', 'binarized_label', 'score_new']]) + ax_vio.set_title(f'Global (n={merge.shape[0]})') + ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) + ax_vio.set_xlim(0.0, 4.0) + ax_vio.set_ylim(0.0, 1.0) + + # Plotting the score differences to the true label + merge['score_diff_old'] = abs(merge['binarized_label'] - merge['score_old']) + merge['score_diff_new'] = abs(merge['binarized_label'] - merge['score_new']) + ax_box = fig_box.add_subplot(nrows, ncols, index) + ax_box.boxplot( + [ + merge[merge['binarized_label'] == 0]['score_diff_old'], + merge[merge['binarized_label'] == 0]['score_diff_new'], + merge[merge['binarized_label'] == 1]['score_diff_old'], + merge[merge['binarized_label'] == 1]['score_diff_new'] + ], labels=['B_old', 'B_new', 'P_old', 'P_new'] + ) + ax_box.set_title(f'Global (n={merge.shape[0]})') + print('Plotting global AUC done.') + + print('Plotting for each consequence:') + # Global plots have been made, now for each consequence + index = 2 + for consequence in consequences: + print(f'Currently processing: {consequence}') + # Subsetting + subset = merge[merge['Consequence'] == consequence] + + # Calculating + # Try except because when an consequence is encountered with only 1 label, + # roc_auc_score will throw an error + try: + auc_old = round(roc_auc_score(subset['binarized_label'], subset['score_old']), 4) + except ValueError: + print(f'For consequence {consequence}, AUC old could not be calculated.') + continue + try: + auc_new = round(roc_auc_score(subset['binarized_label'], subset['score_new']), 4) + except ValueError: + print(f'For consequence {consequence}, AUC new could not be calculated.') + continue + + # Plotting auc + ax_auc = fig_auc.add_subplot(nrows, ncols, index) + ax_auc.bar(1, auc_old, color='red', label=f'Old: {auc_old}') + ax_auc.bar(2, auc_new, color='blue', label=f'New: {auc_new}') + ax_auc.set_title(f'{consequence} (n={subset.shape[0]})') + ax_auc.set_xticks([1, 2], ['Old', 'New']) + ax_auc.set_xlim(0.0, 3.0) + ax_auc.set_ylim(0.0, 1.0) + ax_auc.legend(loc='lower right') + + # Plotting Violinplot for global + ax_vio = fig_vio.add_subplot(nrows, ncols, index) + ax_vio.violinplot(subset[['score_old', 'binarized_label', 'score_new']]) + ax_vio.set_title(f'{consequence} (n={subset.shape[0]})') + ax_vio.set_xticks([1, 2, 3], ['Old', 'True', 'New']) + ax_vio.set_xlim(0.0, 4.0) + ax_vio.set_ylim(0.0, 1.0) + + # Plotting boxplots + ax_box = fig_box.add_subplot(nrows, ncols, index) + ax_box.boxplot( + [ + subset[subset['binarized_label'] == 0]['score_diff_old'], + subset[subset['binarized_label'] == 0]['score_diff_new'], + subset[subset['binarized_label'] == 1]['score_diff_old'], + subset[subset['binarized_label'] == 1]['score_diff_new'] + ], labels=['B_old', 'B_new', 'P_old', 'P_new'] + ) + ax_box.set_title(f'{consequence} (n={subset.shape[0]})') + + index += 1 + + print('Plotting for consequences done.\n') + + print('Plotting feature importances.') + fig_table, ax_table = plt.subplots(figsize=(10, 20)) + fig_table.suptitle(f'Feature importances model: {model_location}') + fig_table.patch.set_visible(False) + ax_table.axis('off') + ax_table.table(cellText=importances_dataframe.values, colLabels=importances_dataframe.columns, + loc='center') + print('Plotting for feature importances done.\n') + + print(f'Exporting plots to: {output}') + fig_auc.savefig(os.path.join(output, 'aucs.png')) + fig_vio.savefig(os.path.join(output, 'violins.png')) + fig_box.savefig(os.path.join(output, 'box.png')) + fig_table.savefig(os.path.join(output, 'feature_importances.png')) + print('Done.') + + +if __name__ == '__main__': + main() + diff --git a/utility_scripts/vep_to_train.py b/utility_scripts/vep_to_train.py index 4e6bbf1..b31701a 100755 --- a/utility_scripts/vep_to_train.py +++ b/utility_scripts/vep_to_train.py @@ -1,5 +1,6 @@ #!/usr/bin/env python3 +import os import argparse import warnings @@ -7,6 +8,15 @@ import pandas as pd +# Defining errors +class IncorrectFileError(Exception): + pass + + +class DataError(Exception): + pass + + SAMPLE_WEIGHTS = [0.8, 0.9, 1.0] @@ -19,7 +29,6 @@ def _create_argument_parser(self): parser = argparse.ArgumentParser( prog='Make VEP TSV train ready', description='Converts an VEP output TSV (after conversion) to make it train ready.' - 'PLEASE NOTE: This script does NOT validate your input!' ) required = parser.add_argument_group('Required arguments') optional = parser.add_argument_group('Optional arguments') @@ -53,6 +62,30 @@ def get_argument(self, argument_key): return value +class Validator: + @staticmethod + def validate_input_cla(input_path): + if not input_path.endswith(('.tsv.gz', '.tsv')): + raise IncorrectFileError('Input file is not a TSV!') + + @staticmethod + def validate_output_cla(output_path): + if not output_path.endswith('.tsv.gz'): + raise IncorrectFileError('Output file has to be defined as .tsv.gz!') + # This is intentional. + # You have more than enough time to prepare directories when VEP is running. + if not os.path.isdir(os.path.dirname(output_path)): + raise NotADirectoryError('Output file has to be placed in an directory that already ' + 'exists!') + + @staticmethod + def validate_input_dataset(input_data): + columns_must_be_present = ['%SYMBOL', '%CHROM', '%ID'] + for column in columns_must_be_present: + if column not in input_data.columns: + raise DataError(f'Missing required column: {column}') + + def main(): print('Parsing CLI') cli = CommandLineDigest() @@ -61,8 +94,15 @@ def main(): grch38 = cli.get_argument('assembly') print('') + print('Validating input arguments.') + validator = Validator() + validator.validate_input_cla(data_path) + validator.validate_output_cla(output) + print('Reading in dataset') data = pd.read_csv(data_path, sep='\t', na_values='.') + print('Validating dataset') + validator.validate_input_dataset(data) print('Read in dataset.') print(f'Shape: {data.shape}') print(f'Head:\n{data.head()}\n') From 80aa9f708ddac19e06f57e2694f2d6db3638f06e Mon Sep 17 00:00:00 2001 From: SietsmaRJ Date: Wed, 16 Feb 2022 11:23:44 +0100 Subject: [PATCH 8/9] - Updated links --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 6d28839..3607bc1 100644 --- a/README.md +++ b/README.md @@ -45,12 +45,12 @@ _(For a more detailed explanation on creating the train-test and validation data 1. Make new [CAPICE](https://github.com/molgenis/capice) release, containing added or removed processors and/or code changes supporting a new model. 1. Steps: - 2. Newly added features have been added to the [impute json](https://github.com/molgenis/capice/blob/master/CAPICE_example/example_impute_values.json) and/or deprecated features have been removed. + 2. Newly added features have been added to the [impute json](https://github.com/molgenis/capice/blob/master/resources/train_impute_values.json) and/or deprecated features have been removed. 3. Apply changes in features to PRE_HEADER in the [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh). - 4. Annotate new training VCF using VEP and convert the VCF using the [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (raw file: ) (note: use `-t` when using the conversion tool) - 5. Make training TSV train ready using . + 4. Annotate new training VCF using VEP and convert the VCF using the [CAPICE conversion tool](https://github.com/molgenis/capice/blob/master/scripts/convert_vep_vcf_to_tsv_capice.sh) (raw file: [train_input_raw.vcf.gz](https://github.com/molgenis/capice/blob/master/resources/train_input_raw.vcf.gz)) (note: use `-t` when using the conversion tool) + 5. Make training TSV train ready using `utility_scripts/vep_to_train.py`. 6. Use newly generated training TSV to create new [PoC](https://github.com/molgenis/capice/blob/master/tests/resources/xgb_booster_poc.pickle.dat) model. - 7. Update (raw file: ) with altered features. + 7. Update [predict_input.tsv.gz](https://github.com/molgenis/capice/blob/master/resources/predict_input.tsv.gz) (raw file: [predict_input_raw.vcf.gz](https://github.com/molgenis/capice/blob/master/resources/predict_input_raw.vcf.gz)) with altered features. 8. Update [breakends_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/breakends_vep.tsv.gz) (raw file: [breakends.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/breakends.vcf.gz)) with altered features. 9. Update [edge_cases_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/edge_cases_vep.tsv.gz) (raw file: [edge_cases.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/edge_cases.vcf.gz)) with altered features. 10. Update [symbolic_alleles_vep.tsv.gz](https://github.com/molgenis/capice/blob/master/tests/resources/symbolic_alleles_vep.tsv.gz) (raw file: [symbolic_alleles.vcf.gz](https://github.com/molgenis/capice/blob/master/tests/resources/symbolic_alleles.vcf.gz)) with altered features. From 8914e6792e51ca6aa5ba0714cd288659435f7882 Mon Sep 17 00:00:00 2001 From: SietsmaRJ Date: Wed, 16 Feb 2022 12:54:24 +0100 Subject: [PATCH 9/9] - Bug fixing --- utility_scripts/vep_to_train.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/utility_scripts/vep_to_train.py b/utility_scripts/vep_to_train.py index b31701a..ec5f833 100755 --- a/utility_scripts/vep_to_train.py +++ b/utility_scripts/vep_to_train.py @@ -115,17 +115,19 @@ def main(): if grch38: print('Converting chromosome column') + data['%CHROM'] = data['%CHROM'].str.split('chr', expand=True)[1] y = np.append(np.arange(1, 23).astype(str), ['X', 'Y', 'MT']) - print( - f'Dropping {data.drop(data[~data["%CHROM"].isin(y)].shape[0])} ' - f'rows due to unknown chromosome.' - ) + before_drop = data.shape[0] data.drop(data[~data["%CHROM"].isin(y)].index, inplace=True) + after_drop = data.shape[0] + print(f'Dropped {before_drop-after_drop} rows due to unknown chromosome.') print('Conversion done.\n') print('Dropping full duplicates') - print(f'Dropping {data[data.duplicated()].shape[0]} duplicates') + before_drop = data.shape[0] data.drop_duplicates(inplace=True) + after_drop = data.shape[0] + print(f'Dropped {before_drop-after_drop} duplicates') print('Dropping duplicates done.\n') print('Dropping mismatching gene entries.')