ms_contactmap
MolSuite Contact Map: computes protein–ligand contact maps and renders 2D interaction diagrams.
Part of the MolSuite stack.
Install
pip install ms_contactmap
Usage
ms_contactmap --help
ms_contactmap complex.pdb --ligand LIG --smiles "CCO" --json contacts.json
ms_contactmap complex.pdb --ligand LIG --ligand-file pose.sdf --json contacts.json
Reference structures and ligand catalogs in data/ are development and test
fixtures; the installed package does not depend on them.
License
MIT — see LICENSE.
1 maintainer
Metadata
1 maintainer
Release files for ms-contactmap 0.3.0
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