├── .gitignore ├── .travis.yml ├── LICENSE ├── README.md ├── rdkit_utils ├── __init__.py ├── conformers.py ├── serial.py └── tests │ ├── test_conformers.py │ ├── test_init.py │ └── test_serial.py ├── requirements.txt └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/.travis.yml -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/README.md -------------------------------------------------------------------------------- /rdkit_utils/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/__init__.py -------------------------------------------------------------------------------- /rdkit_utils/conformers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/conformers.py -------------------------------------------------------------------------------- /rdkit_utils/serial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/serial.py -------------------------------------------------------------------------------- /rdkit_utils/tests/test_conformers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/tests/test_conformers.py -------------------------------------------------------------------------------- /rdkit_utils/tests/test_init.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/tests/test_init.py -------------------------------------------------------------------------------- /rdkit_utils/tests/test_serial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/rdkit_utils/tests/test_serial.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | joblib 2 | numpy 3 | rdkit 4 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/skearnes/rdkit-utils/HEAD/setup.py --------------------------------------------------------------------------------