From 3bd70877ae59f59a3475e06707a0d0a9dafec31d Mon Sep 17 00:00:00 2001 From: "Bredov D. V" Date: Tue, 26 Sep 2023 23:48:14 +0300 Subject: [PATCH 01/13] Initial commit --- HW4_Bredov/.gitkeep | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 HW4_Bredov/.gitkeep diff --git a/HW4_Bredov/.gitkeep b/HW4_Bredov/.gitkeep new file mode 100644 index 0000000..e69de29 From 5daef05050049fcd1f1dd13303f80645e7731ce6 Mon Sep 17 00:00:00 2001 From: "Bredov D. V" Date: Sat, 30 Sep 2023 23:06:07 +0300 Subject: [PATCH 02/13] "Add README.md" and "protein_analyzer_tool.py" --- HW4_Bredov/README.md | 17 ++++ HW4_Bredov/protein_analyzer_tool.py | 140 ++++++++++++++++++++++++++++ 2 files changed, 157 insertions(+) create mode 100644 HW4_Bredov/README.md create mode 100644 HW4_Bredov/protein_analyzer_tool.py diff --git a/HW4_Bredov/README.md b/HW4_Bredov/README.md new file mode 100644 index 0000000..c9da724 --- /dev/null +++ b/HW4_Bredov/README.md @@ -0,0 +1,17 @@ +# HW 4. Functions +> *This is the repo for the third homework of the BI Python 2023 course* + +# `protein_analyzer_tool.py` + +## Title +## Overview +## Usage +## Options +## Examples + +``` + +``` + +## Troubleshooting +## Contacts diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py new file mode 100644 index 0000000..5c9c0ba --- /dev/null +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -0,0 +1,140 @@ +from typing import Iterable + +PROT_SET_1 = frozenset('ARNDCEQGHILKMFPSTWYV') +PROT_SET_3 = frozenset({'Ala','Arg', 'Asn', 'Asp', 'Cys', + 'Gln', 'Glu', 'Gly', 'His', 'Ile', + 'Leu', 'Lys', 'Met', 'Phe', 'Pro', + 'Ser', 'Thr', 'Trp', 'Tyr', 'Val'}) +AA_TR_DICT = {'Ala': 'A', 'Arg': 'R', 'Asn': 'N', 'Asp': 'D', + 'Cys': 'C', 'Gln': 'E', 'Glu': 'Q', 'Gly': 'G', + 'His': 'H', 'Ile': 'I', 'Leu': 'L', 'Lys': 'K', + 'Met': 'M', 'Phe': 'F', 'Pro': 'P', 'Ser': 'S', + 'Thr': 'T', 'Trp': 'W', 'Tyr': 'Y', 'Val': 'V'} +AA_UNIPROT_CONTENT = { +"A": 9.03, "R": 5.84, "N": 3.79, "D": 5.47, "C": 1.29, +"Q": 3.80, "E": 6.24, "G": 7.27, "H": 2.22, "I": 5.53, +"L": 9.85, "K": 4.93, "M": 2.33, "F": 3.88, "P": 4.99, +"S": 6.82, "T": 5.55, "W": 1.30, "Y": 2.88, "V": 6.86 +} +AA_CHARGES = { +"A": 0, "R": 1, "N": 0, "D": -1, "C": 0, +"Q": 0, "E": -1, "G": 0, "H": 1, "I": 0, +"L": 0, "K": 1, "M": 0, "F": 0, "P": 0, +"S": 0, "T": 0, "W": 0, "Y": 0, "V": 0 +} + + +def Mann_Whitney_U(seq1: Iterable[int], seq2: Iterable[int]) -> bool: + """ + Mann-Whitney U-test. Used to compare aminoacids composition in sequence with average composition provided by Uniprot. + Used as a second step in `check_seq` function if sequence is 1-letter abbreviation. + """ + len_seq1, len_seq2 = len(seq1), len(seq2) + r1, r2 = dict.fromkeys(map(str, seq1), 0), dict.fromkeys(map(str, seq2), 0) + + r = sorted(list(seq1) + list(seq2)) + r_dict = dict.fromkeys(map(str, r), ()) + + for index, value in enumerate(r): + value = str(value) + r_dict[value] = r_dict[value] + (index + 1,) + for elem in r_dict: + r_dict[elem] = sum(r_dict[elem]) / len(r_dict[elem]) + + for value in seq1: + value = str(value) + r1[value] = r1[value] + r_dict[value] + + for value in seq2: + value = str(value) + r2[value] = r2[value] + r_dict[value] + + u1 = (len_seq1 * len_seq2) + len_seq1 * (len_seq1 + 1) / 2 - sum(r1.values()) + u2 = (len_seq1 * len_seq2) + len_seq2 * (len_seq2 + 1) / 2 - sum(r2.values()) + + u_stat = min(u1, u2) + + if u_stat <= 127: + return False + return True + + +def decomposition(seq): + len_seq, dec_seq = len(seq), [] + for i in range(0, len_seq, 3): + dec_seq.append(seq[i:i+3].lower().capitalize()) + return dec_seq + + +def check_seq(seq: str, abbreviation: int = 1) -> bool: + """ + Checks whether the string is protein. + """ + if abbreviation == 3: + exit_code = set(seq).issubset(PROT_SET_3) + elif abbreviation == 1: + seq_set = set(seq.upper()) + exit_code = seq_set.issubset(PROT_SET_1) + if exit_code: + seq_content, uniprot_content = aa_content_check(seq).values(), AA_UNIPROT_CONTENT.values() + seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True + exit_code = seq_Mann_Whitney_U + + return exit_code + + +def seq_transform(seq: list): + seq_tr = '' + for aa in seq: + seq_tr += AA_TR_DICT[aa] + + return seq_tr + + +def seq_length(seq: str) -> int: + return len(seq) + + +def print_result(result: list, corrupt_seqs: list): + len_seq, len_corr_seq = len(result), len(corrupt_seqs) + len_seqs = len_seq + len_corr_seq + success = ["+" for _ in range(len_seqs)] + if not len_corr_seq: + print(f"All {len_seqs} sequence(s) processed successfully") + elif len_corr_seq: + for i in corrupt_seqs: + success[i[0]] = "-" + print(f'Processing result: [{"".join(success)}]\n') + print(f"{len_seq} sequence(s) out of {len_seq + len_corr_seq} given have been processed successfully.") + print(f"{len_corr_seq} has been recognized as corrupted, i.e. non-protein") + + +OPERATIONS = {"content_check": aa_content_check, "seq_length": seq_length, "protein_formula": protein_formula, "protein_mass": protein_mass, "charge": aa_chain_charge} + + +def run_protein_analyzer_tool(*args, abbreviation: int = 1): + """ + Docstring + """ + *seqs, operation = args + if operation not in OPERATIONS: + raise ValueError(f'Unknown operation `{operation}`. Please, select from: "content_check", "seq_length", "protein_formula", "protein_mass", "charge"') + + result, corrupt_seqs = [], [] + for seq_index, seq in enumerate(seqs): + if abbreviation == 3: + seq = decomposition(seq) + is_seq_valid = check_seq(seq, abbreviation) + if is_seq_valid: + if abbreviation == 3: + seq = seq_transform(seq) + result.append(OPERATIONS[operation](seq)) + elif not is_seq_valid: + corrupt_seqs.append((seq_index, seq)) + + print_result(result, corrupt_seqs) + + res_len, cor_seq_len = len(result), len(corrupt_seqs) + result = result[0] if res_len >= 1 else result + corrupt_seqs = corrupt_seqs[0] if cor_seq_len >= 1 else corrupt_seqs + return result, corrupt_seqs From 088e1ee9a4af330e7abe451ca2fb05fb596839f4 Mon Sep 17 00:00:00 2001 From: "Bredov D. V" Date: Sat, 30 Sep 2023 23:36:27 +0300 Subject: [PATCH 03/13] Improve logic of "run_protein_analyzer_tool" --- HW4_Bredov/protein_analyzer_tool.py | 29 ++++++++++++++--------------- 1 file changed, 14 insertions(+), 15 deletions(-) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 5c9c0ba..63ca9dd 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -66,12 +66,23 @@ def decomposition(seq): return dec_seq -def check_seq(seq: str, abbreviation: int = 1) -> bool: +def seq_transform(seq: list): + seq_tr = '' + for aa in seq: + seq_tr += AA_TR_DICT[aa] + + return seq_tr + + +def check_seq(seq: Iterable, abbreviation: int = 1) -> bool: """ Checks whether the string is protein. """ if abbreviation == 3: + seq = decomposition(seq) exit_code = set(seq).issubset(PROT_SET_3) + if exit_code: + seq = seq_transform(seq) elif abbreviation == 1: seq_set = set(seq.upper()) exit_code = seq_set.issubset(PROT_SET_1) @@ -80,15 +91,7 @@ def check_seq(seq: str, abbreviation: int = 1) -> bool: seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True exit_code = seq_Mann_Whitney_U - return exit_code - - -def seq_transform(seq: list): - seq_tr = '' - for aa in seq: - seq_tr += AA_TR_DICT[aa] - - return seq_tr + return exit_code, seq def seq_length(seq: str) -> int: @@ -122,12 +125,8 @@ def run_protein_analyzer_tool(*args, abbreviation: int = 1): result, corrupt_seqs = [], [] for seq_index, seq in enumerate(seqs): - if abbreviation == 3: - seq = decomposition(seq) - is_seq_valid = check_seq(seq, abbreviation) + is_seq_valid, seq = check_seq(seq, abbreviation) if is_seq_valid: - if abbreviation == 3: - seq = seq_transform(seq) result.append(OPERATIONS[operation](seq)) elif not is_seq_valid: corrupt_seqs.append((seq_index, seq)) From 7f1395310d9010a607eee68c796583a418002bf7 Mon Sep 17 00:00:00 2001 From: LinaWhite15 <129277151+LinaWhite15@users.noreply.github.com> Date: Sat, 30 Sep 2023 23:58:31 +0300 Subject: [PATCH 04/13] Add protein_formula function --- HW4_Bredov/protein_analyzer_tool.py | 127 ++++++++++++++++++++++++++++ 1 file changed, 127 insertions(+) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 63ca9dd..f149676 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -97,6 +97,133 @@ def check_seq(seq: Iterable, abbreviation: int = 1) -> bool: def seq_length(seq: str) -> int: return len(seq) +def protein_formula(seq: str): + "Returns molecular formula of the protein" + fС = 0 + fH = 0 + fN = 0 + fO = 0 + fS = 0 + for amino in seq: + if amino == "A": + fС += 3 + fH += 7 + fN += 1 + fO += 2 + fS += 0 + elif amino == "R": + fС += 6 + fH += 14 + fN += 4 + fO += 2 + fS += 0 + elif amino == "N": + fС += 4 + fH += 8 + fN += 2 + fO += 3 + fS += 0 + elif amino == "V": + fС += 5 + fH += 11 + fN += 1 + fO += 2 + fS += 0 + elif amino == "H": + fС += 6 + fH += 9 + fN += 3 + fO += 2 + fS += 0 + elif amino == "G": + fС += 2 + fH += 5 + fN += 1 + fO += 2 + fS += 0 + elif amino == "Q": + fС += 5 + fH += 10 + fN += 2 + fO += 3 + fS += 0 + elif amino == "E": + fС += 5 + fH += 9 + fN += 1 + fO += 4 + fS += 0 + elif amino == "I": + fС += 6 + fH += 13 + fN += 1 + fO += 2 + fS += 0 + elif amino == "L": + fС += 6 + fH += 13 + fN += 1 + fO += 2 + fS += 0 + elif amino == "K": + fС += 6 + fH += 14 + fN += 2 + fO += 2 + fS += 0 + elif amino == "M": + fС += 5 + fH += 11 + fN += 1 + fO += 2 + fS += 1 + elif amino == "P": + fС += 5 + fH += 9 + fN += 1 + fO += 2 + fS += 0 + elif amino == "S": + fС += 3 + fH += 7 + fN += 1 + fO += 3 + fS += 0 + elif amino == "Y": + fС += 9 + fH += 11 + fN += 1 + fO += 3 + fS += 0 + elif amino == "T": + fС += 4 + fH += 9 + fN += 1 + fO += 3 + fS += 0 + elif amino == "W": + fС += 11 + fH += 12 + fN += 2 + fO += 2 + fS += 0 + elif amino == "F": + fС += 9 + fH += 11 + fN += 1 + fO += 2 + fS += 0 + else: + fС += 4 + fH += 7 + fN += 1 + fO += 4 + fS += 0 + if fS == 0: + aa_formula = f'С: {fС}, H: {fH}, N: {fN}, O:{fO}' + else: + aa_formula = f'С: {fС}, H: {fH}, N: {fN}, O:{fO}, S: {fS}' + return aa_formula def print_result(result: list, corrupt_seqs: list): len_seq, len_corr_seq = len(result), len(corrupt_seqs) From bb2ae71e4050801efcd078d6459d2dccb22fc86a Mon Sep 17 00:00:00 2001 From: LinaWhite15 <129277151+LinaWhite15@users.noreply.github.com> Date: Sat, 30 Sep 2023 23:59:54 +0300 Subject: [PATCH 05/13] Add protein_mass function --- HW4_Bredov/protein_analyzer_tool.py | 44 +++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index f149676..3dbb350 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -97,6 +97,50 @@ def check_seq(seq: Iterable, abbreviation: int = 1) -> bool: def seq_length(seq: str) -> int: return len(seq) +def protein_mass(seq: str): + "Counts molecular weight of the protein" + count = 0 + for amino in seq: + if amino == "A": + count += 89 + elif amino == "R": + count += 174 + elif amino == "N": + count += 132 + elif amino == "V": + count += 117 + elif amino == "H": + count += 155 + elif amino == "G": + count += 75 + elif amino == "Q": + count += 146 + elif amino == "E": + count += 147 + elif amino == "I": + count += 131 + elif amino == "L": + count += 131 + elif amino == "K": + count += 146 + elif amino == "M": + count += 149 + elif amino == "P": + count += 115 + elif amino == "S": + count += 105 + elif amino == "Y": + count += 181 + elif amino == "T": + count += 119 + elif amino == "W": + count += 204 + elif amino == "F": + count += 165 + else: + count += 133 + return count + def protein_formula(seq: str): "Returns molecular formula of the protein" fС = 0 From 8834048ec39db67c5e45f55f2bc20f997fd7bdf6 Mon Sep 17 00:00:00 2001 From: "Bredov D. V" Date: Sun, 1 Oct 2023 00:08:25 +0300 Subject: [PATCH 06/13] Improve "check_seq" and "decomposition" logic --- HW4_Bredov/protein_analyzer_tool.py | 22 +++++++++------------- 1 file changed, 9 insertions(+), 13 deletions(-) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 63ca9dd..c048628 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -1,10 +1,5 @@ from typing import Iterable -PROT_SET_1 = frozenset('ARNDCEQGHILKMFPSTWYV') -PROT_SET_3 = frozenset({'Ala','Arg', 'Asn', 'Asp', 'Cys', - 'Gln', 'Glu', 'Gly', 'His', 'Ile', - 'Leu', 'Lys', 'Met', 'Phe', 'Pro', - 'Ser', 'Thr', 'Trp', 'Tyr', 'Val'}) AA_TR_DICT = {'Ala': 'A', 'Arg': 'R', 'Asn': 'N', 'Asp': 'D', 'Cys': 'C', 'Gln': 'E', 'Glu': 'Q', 'Gly': 'G', 'His': 'H', 'Ile': 'I', 'Leu': 'L', 'Lys': 'K', @@ -59,14 +54,15 @@ def Mann_Whitney_U(seq1: Iterable[int], seq2: Iterable[int]) -> bool: return True -def decomposition(seq): +def decomposition(seq: str) -> list: len_seq, dec_seq = len(seq), [] - for i in range(0, len_seq, 3): - dec_seq.append(seq[i:i+3].lower().capitalize()) + if len(seq) % 3 == 0: + for i in range(0, len_seq, 3): + dec_seq.append(seq[i:i+3].lower().capitalize()) return dec_seq -def seq_transform(seq: list): +def seq_transform(seq: list) -> str: seq_tr = '' for aa in seq: seq_tr += AA_TR_DICT[aa] @@ -80,12 +76,12 @@ def check_seq(seq: Iterable, abbreviation: int = 1) -> bool: """ if abbreviation == 3: seq = decomposition(seq) - exit_code = set(seq).issubset(PROT_SET_3) + exit_code = bool(seq) and set(seq).issubset(set(AA_TR_DICT.keys())) if exit_code: seq = seq_transform(seq) elif abbreviation == 1: seq_set = set(seq.upper()) - exit_code = seq_set.issubset(PROT_SET_1) + exit_code = seq_set.issubset(set(AA_TR_DICT.values())) if exit_code: seq_content, uniprot_content = aa_content_check(seq).values(), AA_UNIPROT_CONTENT.values() seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True @@ -125,9 +121,9 @@ def run_protein_analyzer_tool(*args, abbreviation: int = 1): result, corrupt_seqs = [], [] for seq_index, seq in enumerate(seqs): - is_seq_valid, seq = check_seq(seq, abbreviation) + is_seq_valid, seq_alt = check_seq(seq, abbreviation) if is_seq_valid: - result.append(OPERATIONS[operation](seq)) + result.append(OPERATIONS[operation](seq_alt)) elif not is_seq_valid: corrupt_seqs.append((seq_index, seq)) From 1d043724071e81ae1be1f1b7e7eb1905c89e732a Mon Sep 17 00:00:00 2001 From: LinaWhite15 <129277151+LinaWhite15@users.noreply.github.com> Date: Sun, 1 Oct 2023 00:23:30 +0300 Subject: [PATCH 07/13] Update README.md, add information about protein_mass and protein_formula function --- HW4_Bredov/README.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/HW4_Bredov/README.md b/HW4_Bredov/README.md index c9da724..340e592 100644 --- a/HW4_Bredov/README.md +++ b/HW4_Bredov/README.md @@ -5,6 +5,8 @@ ## Title ## Overview +- `protein_mass` - returns molecular weight of protein in g/mol. The function accepts input data in the str format and returns data in number. +- `protein_formula` - returns the molecular formula of protein. The function accepts input data in the str format and returns data of the protein atomic composition in the str format as well. The output of the function contains the number of C, H, N, O, and S (optionally) atoms in sequence. ## Usage ## Options ## Examples @@ -15,3 +17,4 @@ ## Troubleshooting ## Contacts +Belikova Angelina - kiit@gmail.com From 29f8d3401668de471eb33d77550cbcd703b56954 Mon Sep 17 00:00:00 2001 From: angrygeese <102746573+angrygeese@users.noreply.github.com> Date: Sun, 1 Oct 2023 12:24:39 +0300 Subject: [PATCH 08/13] Improve docstrings and annotation of 'Mann_Whitney_U', 'decomposition', 'seq_transform'. Rename 'check_seq' to 'check_and_procees_seq' --- HW4_Bredov/protein_analyzer_tool.py | 31 ++++++++++++++++++----------- 1 file changed, 19 insertions(+), 12 deletions(-) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index ecf6b33..48415a5 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -1,4 +1,4 @@ -from typing import Iterable +from typing import Iterable, Tuple AA_TR_DICT = {'Ala': 'A', 'Arg': 'R', 'Asn': 'N', 'Asp': 'D', 'Cys': 'C', 'Gln': 'E', 'Glu': 'Q', 'Gly': 'G', @@ -21,8 +21,8 @@ def Mann_Whitney_U(seq1: Iterable[int], seq2: Iterable[int]) -> bool: """ - Mann-Whitney U-test. Used to compare aminoacids composition in sequence with average composition provided by Uniprot. - Used as a second step in `check_seq` function if sequence is 1-letter abbreviation. + Mann-Whitney U-test. Used to compare aminoacids composition in given sequence with average protein composition provided by Uniprot. + Used as a second step of checkup in `check_and_procees_seq` function if sequence uses 1-letter abbreviation. """ len_seq1, len_seq2 = len(seq1), len(seq2) r1, r2 = dict.fromkeys(map(str, seq1), 0), dict.fromkeys(map(str, seq2), 0) @@ -55,6 +55,10 @@ def Mann_Whitney_U(seq1: Iterable[int], seq2: Iterable[int]) -> bool: def decomposition(seq: str) -> list: + """ + Decomposes 3 letter-sequence into list of single aminoacids. + Used in `check_and_procees_seq` function if sequence uses 3-letter abbreviation. + """ len_seq, dec_seq = len(seq), [] if len(seq) % 3 == 0: for i in range(0, len_seq, 3): @@ -63,6 +67,10 @@ def decomposition(seq: str) -> list: def seq_transform(seq: list) -> str: + """ + Transforms aminoacid abbreviation format from 3-letter into 1-letter. + Used in `check_and_procees_seq` function if sequence uses 3-letter abbreviation. + """ seq_tr = '' for aa in seq: seq_tr += AA_TR_DICT[aa] @@ -70,18 +78,17 @@ def seq_transform(seq: list) -> str: return seq_tr -def check_seq(seq: Iterable, abbreviation: int = 1) -> bool: - """ - Checks whether the string is protein. - """ +def check_and_procees_seq(seq: str, abbreviation: int = 1) -> Tuple[bool, str]: + "Checks whether the string is valid protein sequence and transforms to 1-letter abbreviation if required" + not_empty = bool(seq) if abbreviation == 3: seq = decomposition(seq) - exit_code = bool(seq) and set(seq).issubset(set(AA_TR_DICT.keys())) + exit_code = not_empty and set(seq).issubset(set(AA_TR_DICT.keys())) if exit_code: seq = seq_transform(seq) elif abbreviation == 1: seq_set = set(seq.upper()) - exit_code = seq_set.issubset(set(AA_TR_DICT.values())) + exit_code = not_empty and seq_set.issubset(set(AA_TR_DICT.values())) if exit_code: seq_content, uniprot_content = aa_content_check(seq).values(), AA_UNIPROT_CONTENT.values() seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True @@ -292,7 +299,7 @@ def run_protein_analyzer_tool(*args, abbreviation: int = 1): result, corrupt_seqs = [], [] for seq_index, seq in enumerate(seqs): - is_seq_valid, seq_alt = check_seq(seq, abbreviation) + is_seq_valid, seq_alt = check_and_procees_seq(seq, abbreviation) if is_seq_valid: result.append(OPERATIONS[operation](seq_alt)) elif not is_seq_valid: @@ -301,6 +308,6 @@ def run_protein_analyzer_tool(*args, abbreviation: int = 1): print_result(result, corrupt_seqs) res_len, cor_seq_len = len(result), len(corrupt_seqs) - result = result[0] if res_len >= 1 else result - corrupt_seqs = corrupt_seqs[0] if cor_seq_len >= 1 else corrupt_seqs + result = result[0] if res_len == 1 else result + corrupt_seqs = corrupt_seqs[0] if cor_seq_len == 1 else corrupt_seqs return result, corrupt_seqs From 023b53514d5da64294efc1485d0240f20431a279 Mon Sep 17 00:00:00 2001 From: Aryuna Ayusheeva Date: Sun, 1 Oct 2023 14:08:47 +0300 Subject: [PATCH 09/13] add aa_content_check, aa_chain_charge functions --- HW4_Bredov/protein_analyzer_tool.py | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 48415a5..72664f0 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -272,6 +272,31 @@ def protein_formula(seq: str): aa_formula = f'С: {fС}, H: {fH}, N: {fN}, O:{fO}, S: {fS}' return aa_formula +def aa_chain_charge(seq: str, aa_charges: dict = AA_CHARGES) -> dict: + "Returns charge of the protein (pH=7)" + aa_charge = 0 + for AAcd in seq.upper(): + aa_charge += aa_charges[AAcd] + + return aa_charge + +def aa_content_check(seq: str) -> dict: + "Returns aminoacids content of the protein" + seq_content = dict.fromkeys(AA_UNIPROT_CONTENT.keys(), 0) + for AAcd in seq.upper(): + seq_content[AAcd] = seq_content[AAcd] + 1 + + seq_length = len(seq) + for AAcd, occurence in seq_content.items(): + seq_content[AAcd] = 100 * occurence / seq_length + + return seq_content + + + + + + def print_result(result: list, corrupt_seqs: list): len_seq, len_corr_seq = len(result), len(corrupt_seqs) len_seqs = len_seq + len_corr_seq From 68f24aca36aed64f4fd15852ceaac5450c3c1a32 Mon Sep 17 00:00:00 2001 From: "Bredov D. V" Date: Sun, 1 Oct 2023 14:13:45 +0300 Subject: [PATCH 10/13] Minor improvements in "protein_analyzer_tool.py". 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z_dXjSdVo#VxOXlT*nET z`n$}=q1yjcqP&2`yxD3K6&{6hzc5t%f&ab@fe33xKh+(Jx@e{YiC_w? zwN{wmYUCtSsU&alF0LSSlvL`_DmiKZ>> run_protein_analyzer_tool("AMALWMRLLPLLALLALWGPDPAAAFVNQHLCGSHLVEALYLVCGERGFFYTPKTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN", "protein_mass", abbreviation=1) +All 1 sequence(s) processed successfully +(14090, []) ``` +``` +>>> run_protein_analyzer_tool("", "protein_mass", abbreviation=1) +Processing result: [-] + +0 sequence(s) out of 1 given have been processed successfully. +1 has been recognized as corrupted, i.e. non-protein + +([], (0, '')) +``` +Further description of this case is given in next section + + ## Troubleshooting + +`run_protein_analyzer_tool` raises errors in two cases: + +* Operation is not one from list: "content_check", "seq_length", "protein_formula", "protein_mass", "charge". If you are sure that input is correct, perform spell check. +* Argument for `abrreviation` parameter is not integer from 1 or 3. + + +In other cases `run_protein_analyzer_tool` will not halt the execution. In other scenarios troubleshooting can be performed using second element in tuple returned by `run_protein_analyzer_tool`, `corrupt_seqs` list. This list contains sequences recognized as non-valid together with their indices in original sequence. in form of tuple `(, )`. Sequence is suggested to be non-valid in these cases: + + +* If sequence is not type `str`. Other iterable objects are not supported by the time. +* Sequence is empty string. + ## Contacts +Bredov Denis - d2707bredov@gmail.com Belikova Angelina - kiit@gmail.com diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 48415a5..6612ab2 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -80,19 +80,22 @@ def seq_transform(seq: list) -> str: def check_and_procees_seq(seq: str, abbreviation: int = 1) -> Tuple[bool, str]: "Checks whether the string is valid protein sequence and transforms to 1-letter abbreviation if required" - not_empty = bool(seq) - if abbreviation == 3: - seq = decomposition(seq) - exit_code = not_empty and set(seq).issubset(set(AA_TR_DICT.keys())) - if exit_code: - seq = seq_transform(seq) - elif abbreviation == 1: - seq_set = set(seq.upper()) - exit_code = not_empty and seq_set.issubset(set(AA_TR_DICT.values())) - if exit_code: - seq_content, uniprot_content = aa_content_check(seq).values(), AA_UNIPROT_CONTENT.values() - seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True - exit_code = seq_Mann_Whitney_U + exit_code = False + if isinstance(seq, str): + if abbreviation == 3: + seq = decomposition(seq) + exit_code = bool(seq) and set(seq).issubset(set(AA_TR_DICT.keys())) + if exit_code: + seq = seq_transform(seq) + elif abbreviation == 1: + seq_set = set(seq.upper()) + exit_code = bool(seq) and seq_set.issubset(set(AA_TR_DICT.values())) + if exit_code: + seq_content, uniprot_content = aa_content_check(seq).values(), AA_UNIPROT_CONTENT.values() + seq_Mann_Whitney_U = Mann_Whitney_U(seq_content, uniprot_content) if len(seq_set) == 20 else True + exit_code = seq_Mann_Whitney_U + else: + raise ValueError("Incorrect abbreviation. Must be 1 or 3, type `int") return exit_code, seq @@ -144,7 +147,7 @@ def protein_mass(seq: str): count += 133 return count -def protein_formula(seq: str): +def protein_formula(seq: str) -> dict: "Returns molecular formula of the protein" fС = 0 fH = 0 @@ -267,11 +270,12 @@ def protein_formula(seq: str): fO += 4 fS += 0 if fS == 0: - aa_formula = f'С: {fС}, H: {fH}, N: {fN}, O:{fO}' + aa_formula = {"С": fС, "H": fH, "N": fN, "O":fO} else: - aa_formula = f'С: {fС}, H: {fH}, N: {fN}, O:{fO}, S: {fS}' + aa_formula = {"С": fС, "H": fH, "N": fN, "O":fO, "S": fS} return aa_formula + def print_result(result: list, corrupt_seqs: list): len_seq, len_corr_seq = len(result), len(corrupt_seqs) len_seqs = len_seq + len_corr_seq From d77437541defffaa4d5536117accdfbe7fb8db3b Mon Sep 17 00:00:00 2001 From: angrygeese <102746573+angrygeese@users.noreply.github.com> Date: Sun, 1 Oct 2023 14:47:47 +0300 Subject: [PATCH 11/13] Update "run_protein_analyzer_tool" docstring --- HW4_Bredov/protein_analyzer_tool.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 961aa4a..41a4e5e 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -322,7 +322,16 @@ def print_result(result: list, corrupt_seqs: list): def run_protein_analyzer_tool(*args, abbreviation: int = 1) -> Tuple[list, list]: """ - Docstring + Provides interface for 5 operations from `OPERATIONS` dictionary. Takes various number of positional arguments and one keyword-only argument: + + - First `n` arguments - protein sequences; + - Latter positional argument - desired operation from list: "content_check", "seq_length", "protein_formula", "protein_mass", "charge"; + - `abbrevition` keyword-only argument. Should be type integer, 1 for 1-letter abbreviation and 3 for 3-letter. + + Returns tuple containing two list: + + - `result` - list with operation results for each valid sequence; + - `corrupt_seqs` - list with non-valid sequences and their indices; """ *seqs, operation = args if operation not in OPERATIONS: From 77f26288c266d3b12a73683ece6db2fa251dee3c Mon Sep 17 00:00:00 2001 From: Ariuna Aiusheeva Date: Sun, 1 Oct 2023 14:53:23 +0300 Subject: [PATCH 12/13] Update protein_analyzer_tool.py --- HW4_Bredov/protein_analyzer_tool.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/HW4_Bredov/protein_analyzer_tool.py b/HW4_Bredov/protein_analyzer_tool.py index 41a4e5e..3abacf0 100644 --- a/HW4_Bredov/protein_analyzer_tool.py +++ b/HW4_Bredov/protein_analyzer_tool.py @@ -294,7 +294,7 @@ def protein_formula(seq: str) -> dict: return aa_formula -def aa_chain_charge(seq: str, aa_charges: dict = AA_CHARGES) -> dict: +def aa_chain_charge(seq: str, aa_charges: dict = AA_CHARGES) -> int: "Returns charge of the protein (pH=7)" aa_charge = 0 for AAcd in seq.upper(): From 29deaad94b728b17bfcf5d6deabd54bf16e02373 Mon Sep 17 00:00:00 2001 From: angrygeese <102746573+angrygeese@users.noreply.github.com> Date: Sun, 1 Oct 2023 14:57:58 +0300 Subject: [PATCH 13/13] Update README.md --- HW4_Bredov/README.md | 66 ++++++++++++++++++++++++++++++++++++++------ 1 file changed, 58 insertions(+), 8 deletions(-) diff --git a/HW4_Bredov/README.md b/HW4_Bredov/README.md index cfee6e5..2f43fdb 100644 --- a/HW4_Bredov/README.md +++ b/HW4_Bredov/README.md @@ -5,11 +5,9 @@ ## Title -This module contains the `protein_analyzer_tool.py` function that performs 5 basic operations on protein sequences. `protein_analyzer_tool` uses 5 secondary functions. +This module contains the `protein_analyzer_tool.py` function that performs 5 operation on protein sequences. Operation are maintained using 5 secondary functions. + -## Overview -- `protein_mass` - returns molecular weight of protein in g/mol. The function takes string and returns integer. -- `protein_formula` - returns the molecular formula of protein. The function takes string and returns dictionary with data of the protein atomic composition. The output contains the number of C, H, N, O, and S (optionally) atoms in sequence. ## Usage To run the `protein_analyzer_tool.py`, first import it as module @@ -20,13 +18,22 @@ import protein_analyzer_tool ``` -and its main function, `run_protein_analyzer_tool` function. This function takes 3 arguments: +and run its main function, `run_protein_analyzer_tool` function. This function provides interface for all 5 operations from `OPERATIONS` dictionary. Takes various number of positional arguments and one keyword-only argument: + +- First `n` arguments - protein sequences; +- Latter positional argument - desired operation from list: "content_check", "seq_length", "protein_formula", "protein_mass", "charge"; +- `abbrevition` keyword-only argument. Should be type integer, 1 for 1-letter abbreviation and 3 for 3-letter. + +Returns tuple containing two list: +- `result` - list with operation results for each valid sequence; +- `corrupt_seqs` - list with non-valid sequences and their indices; -## Options ## Examples +Get molecular mass in g/mol for insulin: + ``` >>> run_protein_analyzer_tool("AMALWMRLLPLLALLALWGPDPAAAFVNQHLCGSHLVEALYLVCGERGFFYTPKTRREAEDLQVGQVELGGGPGAGSLQPLALEGSLQKRGIVEQCCTSICSLYQLENYCN", "protein_mass", abbreviation=1) All 1 sequence(s) processed successfully @@ -34,6 +41,41 @@ All 1 sequence(s) processed successfully (14090, []) ``` + +Get aminoacids content for various peptide: + + +``` +>>> run_protein_analyzer_tool("AsnAspAspAsn", "content_check", abbreviation=3) +All 1 sequence(s) processed successfully + +({'A': 0.0, + 'R': 0.0, + 'N': 50.0, + 'D': 50.0, + 'C': 0.0, + 'Q': 0.0, + 'E': 0.0, + 'G': 0.0, + 'H': 0.0, + 'I': 0.0, + 'L': 0.0, + 'K': 0.0, + 'M': 0.0, + 'F': 0.0, + 'P': 0.0, + 'S': 0.0, + 'T': 0.0, + 'W': 0.0, + 'Y': 0.0, + 'V': 0.0}, + []) +``` + + +Such case provides no result: + + ``` >>> run_protein_analyzer_tool("", "protein_mass", abbreviation=1) Processing result: [-] @@ -43,7 +85,7 @@ Processing result: [-] ([], (0, '')) ``` -Further description of this case is given in next section +Explanation of the latter is provided in next section ## Troubleshooting @@ -61,5 +103,13 @@ In other cases `run_protein_analyzer_tool` will not halt the execution. In other * Sequence is empty string. ## Contacts -Bredov Denis - d2707bredov@gmail.com +We hope our module provides useful tool for your work. If you encounter any errors, please mail one from our team: + Belikova Angelina - kiit@gmail.com +Implemented: `protein_formula`, `protein_mass`, `seq_length`. + +Aryuna Ayusheeva - aryuna.ayusheeva.1998@mail.ru +Implemented: ``aa_content_check`, `aa_chain_charge`. + +Bredov Denis - d2707bredov@gmail.com +Teamlead. Implemented: `Mann_Whitney_U`, `decomposition`, `seq_transform`, `check_and_procees_seq`, `print_result`, `run_protein_analyzer_tool`.