moleculekit.interactions.interactions module

moleculekit.interactions.interactions.cationpi_calculate(mol, rings, cations, dist_threshold=5, angle_threshold_min=60, return_rings=False)

moleculekit.interactions.interactions.filter_props(props, exclude_idx=None, include_idx=None)

Remove atoms from the properties based on their index

moleculekit.interactions.interactions.get_donors_acceptors(mol, exclude_water=True, exclude_backbone=False)

moleculekit.interactions.interactions.get_ligand_aryl_halides(sm, start_idx=0)

moleculekit.interactions.interactions.get_ligand_charged(sm, start_idx=0)

moleculekit.interactions.interactions.get_ligand_donors_acceptors(smol, start_idx=0)

moleculekit.interactions.interactions.get_ligand_props(mol, offset_idx=0)

moleculekit.interactions.interactions.get_ligand_rings(sm, start_idx=0)

moleculekit.interactions.interactions.get_metal_charged(mol)

moleculekit.interactions.interactions.get_nucleic_charged(mol)

moleculekit.interactions.interactions.get_nucleic_rings(mol)

moleculekit.interactions.interactions.get_protein_aryl_halides(mol)

moleculekit.interactions.interactions.get_protein_charged(mol)

moleculekit.interactions.interactions.get_protein_rings(mol)

moleculekit.interactions.interactions.get_receptor_props(mol)

moleculekit.interactions.interactions.get_receptor_rings(mol, rec_type)

moleculekit.interactions.interactions.hbonds_calculate(mol, donors, acceptors, sel1='all', sel2=None, dist_threshold=2.5, angle_threshold=120, ignore_hs=False)

moleculekit.interactions.interactions.hydrophobic_calculate(mol, sel1, sel2, dist_threshold=4.0)

moleculekit.interactions.interactions.metal_coordination_calculate(mol, sel1, sel2, dist_threshold=3.5)

moleculekit.interactions.interactions.offset_ligand_props(props, offset_idx=0, idx_mapping_fn=None)

moleculekit.interactions.interactions.pipi_calculate(mol, rings1, rings2, dist_threshold1=4.4, angle_threshold1_max=30, dist_threshold2=5.5, angle_threshold2_min=60, return_rings=False)

moleculekit.interactions.interactions.saltbridge_calculate(mol, pos, neg, sel1='all', sel2=None, threshold=4)

moleculekit.interactions.interactions.sigmahole_calculate(mol, rings, halides, dist_threshold=4.5, angle_threshold_min=60, return_rings=False)

moleculekit.interactions.interactions.view_hbonds(mol, hbonds)

moleculekit.interactions.interactions.waterbridge_calculate(mol, donors, acceptors, sel1, sel2, order=1, dist_threshold=2.5, angle_threshold=120, ignore_hs=False)