A Python package for creating, splitting, and validating ligand files
- Manual
git clone https://github.com/leesch27/ligandsplitter.git
- PyPi
pip install ligandsplitter
ligandsplitter contains five main modules that aid in the generation, search and retrieval, isolation, and validation of ligands in the form of MOL2 files.
When provided a SMILES string representation of a ligand, MOL2 files of that ligand can be created.
Using rcsb-api, ligands can be searched using RCSB PDB's Advanced Search feature by user-defined critera.
Provided a PDB/CIF file of a macromolecule containing at least one ligand, ligands can be extracted and written to individual MOL2 files.
From a list of SMILES strings, unique ligands can be determined and are checked to ensure they do not violate any atomic or bonding rules.
ligandsplitter was initially made to enhance a series of notebooks that explore molecular docking using Jupyter notebooks. To view this series, known as basil_dock, you can click here.
Copyright (c) 2024, Lee Schoneman
Project based on the Computational Molecular Science Python Cookiecutter version 1.10.