├── .ipynb_checkpoints └── testcode-checkpoint.ipynb ├── README.md ├── pains.txt ├── rdkit_pains_filter.py └── testcode.ipynb /.ipynb_checkpoints/testcode-checkpoint.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/iwatobipen/rdkit_pains/HEAD/.ipynb_checkpoints/testcode-checkpoint.ipynb -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # rdkit_pains 2 | -------------------------------------------------------------------------------- /pains.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/iwatobipen/rdkit_pains/HEAD/pains.txt -------------------------------------------------------------------------------- /rdkit_pains_filter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/iwatobipen/rdkit_pains/HEAD/rdkit_pains_filter.py -------------------------------------------------------------------------------- /testcode.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/iwatobipen/rdkit_pains/HEAD/testcode.ipynb --------------------------------------------------------------------------------