schrodinger.protein.helm.monomer_db_converter module

Script to convert an existing monomer database into a JSON file that can be imported into the Monomer Database.

Use $SCHRODINGER/run python3 -m schrodinger.protein.helm.monomer_db_converter [OPTIONS] to invoke this script.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.protein.helm.monomer_db_converter.assign_pdb_name_to_residue(mol: Mol) → str

Assigns PDB residue name and atom names to the given RDKit molecule, assuming the structure is a single residue.

Parameters:

mol (Chem.Mol) – The RDKit molecule to assign PDB residue name to.

Returns:

The PDB residue name.

schrodinger.protein.helm.monomer_db_converter.main(args)