moleculekit.tools.moleculechecks module

moleculekit.tools.moleculechecks.areLigandsDocked(prot_file, sdf_file, threshold=10, max_check=None)

moleculekit.tools.moleculechecks.areLigandsOptimized(sdf_file, max_check=None)

moleculekit.tools.moleculechecks.closestDistance(mol1, mol2)

moleculekit.tools.moleculechecks.isLigandDocked(prot, lig, threshold=10)

moleculekit.tools.moleculechecks.isLigandOptimized(mol, atol=1e-06)

Checks if a ligand is optimized. If all dihedral angles are 0 it means it’s flat.

moleculekit.tools.moleculechecks.isProteinProtonated(mol)

moleculekit.tools.moleculechecks.proteinHasBonds(mol)