This is to do reverse engineering the original code.
This code does not depend on deepchem package. Code is quite much improved by using numpy arrays.
Part of the publication: "Massively Multitask Networks for Drug Discovery," B Ramsundar, S Kearnes, P Riley, D Webster, D Konerding, V Pande arXiv preprint arXiv:1502.02072 (2015)
https://arxiv.org/abs/1502.02072
- numpy (no specific version)
- rdkit (no specific version)
- mdtraj (no specific version)
- pdbfixer (no specific version)
python pocket_descriptor.py -l <ligand.sdf> -p <protein.pdb>