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Project description
Molecular Interaction Rules
QuickStart
Install
pip install molecular-interaction-rules
Get Atom Names
from molecular_interaction_rules import MoleculerDatabase
molecules = MoleculerDatabase()
benzene_atom_names = molecules.get_atom_names('benzene')
print(benzene_atom_names)
Get Monomer Coordinates
from molecular_interaction_rules import MoleculerDatabase
Get Dimer Coordinates
Contact
Lead Developer: Suliman Sharif Co-Authors: Anmol Kumar, Alexander D. MacKerell Jr.
© Copyright 2024 – University of Maryland School of Pharmacy, Computer-Aided Drug Design Center All Rights Reserved
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