First attempt

rxn4chemistry · May 14, 2020 · ada6f04 · ada6f04
1 parent ad3be97
commit ada6f04
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Showing 5 changed files with 18 additions and 7 deletions.
diff --git a/.gitignore b/.gitignore
@@ -124,4 +124,5 @@ examples/data.xlsx
 docs_source/_build/
 docs_source/_modules/
 
-.vscode
+.vscode
+_archive
diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1 +1 @@
-include rxnmapper/models/transformers/*
+include rxnmapper/models/transformers/albert_heads_8_uspto_all_1310k/*
diff --git a/README.md b/README.md
@@ -1,6 +1,14 @@
 # Unsupervised attention-guided atom-mapping
 
-## Install
+## Installation instructions
+
+### From Conda
+
+### From Pip
+
+Unfortunately, `rdkit` is not supported on pip, which makes this a slightly more involved process.
+
+### From github
 
 ```console
 conda create -n rxnmapper python=3.6 -y
@@ -9,7 +17,7 @@ conda install -c rdkit rdkit
 pip install git+https://github.ibm.com/PHS/rxnmapper.git
 ```
 
-## For development
+### For development
 You can install the environment for local development using the following:
 
 ```console

diff --git a/setup.cfg b/setup.cfg
@@ -0,0 +1,3 @@
+# Inside of setup.cfg
+[metadata]
+description-file = README.md
diff --git a/setup.py b/setup.py
@@ -19,14 +19,13 @@
     long_description_content_type='text/markdown',
     license='MIT',
     install_requires=[
-        'transformers>=2.5.0', 'torch>=1.3.0', 'ramda==0.5.5', 'scipy==1.4.1',
-        'pandas==1.0.3'
+        'transformers>=2.5.0', 'torch>=1.3.0', 'scipy==1.4.1'
     ],
     packages=find_packages(),
     package_data={
         'rxnmapper': ['models/transformers/albert_heads_8_uspto_all_1310k/*']
     },
-    url='https://github.com/rxn4chemistry/rxn-mapper',
+    url='https://github.com/rxn4chemistry/rxnmapper',
     classifiers=[
         'Intended Audience :: Developers',
         'Intended Audience :: Science/Research',
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		include rxnmapper/models/transformers/*
		include rxnmapper/models/transformers/albert_heads_8_uspto_all_1310k/*