posebusters 0.2.2

PoseBusters: Plausibility checks for generated molecule poses.

PoseBusters: Plausibility checks for generated molecule poses.

Installation

# install with pip from PyPI
pip install posebusters

Usage

# Check generated molecule pose.
bust molecule_pred.sdf
bust molecule_a.sdf molecule_b.sdf
bust molecule_*.sdf

# Check new ligand generated for a given protein.
bust ligand_pred.sdf -p mol_cond.pdb

# Check re-docked ligand (a pose that should recover the ligand in a given protein-ligand crystal complex).
bust ligand_pred.sdf -l mol_true.sdf -p protein.pdb

# Check any of the three by providing a csv with files to check together
bust -t file_table.csv

Documentation

Documentation is available at https://posebusters.readthedocs.io.

Thanks

This program uses software written by other people. Notably:

• RDKit - https://github.com/rdkit/rdkit
• Pandas - https://github.com/pandas-dev/pandas