diff --git a/propka/calculations.py b/propka/calculations.py index bc57a2b..ca0f5a6 100644 --- a/propka/calculations.py +++ b/propka/calculations.py @@ -48,51 +48,6 @@ def set_ligand_atom_names(molecular_container): molecular_container.conformations[name].set_ligand_atom_names() -def setup_bonding_and_protonation_30_style(parameters, molecular_container): - # Protonate atoms - protonate_30_style(molecular_container) - - # make bonds - my_bond_maker = propka.bonds.BondMaker() - my_bond_maker.find_bonds_for_molecules_using_boxes(molecular_container) - - return - - -def protonate_30_style(molecular_container): - for name in molecular_container.conformation_names: - info('Now protonating', name) - # split atom into residues - curres = -1000000 - residue = [] - O=None - C=None - for atom in molecular_container.conformations[name].atoms: - if atom.res_num != curres: - curres = atom.res_num - if len(residue)>0: - #backbone - [O, C]= addBackBoneHydrogen(residue,O,C) - #arginine - if residue[0].res_name == 'ARG': - addArgHydrogen(residue) - #histidine - if residue[0].res_name == 'HIS': - addHisHydrogen(residue) - #tryptophan - if residue[0].res_name == 'TRP': - addTrpHydrogen(residue) - #amides - if residue[0].res_name in ['GLN','ASN']: - addAmdHydrogen(residue) - - - residue = [] - if atom.type=='atom': - residue.append(atom) - - return - def addArgHydrogen(residue): """ Adds Arg hydrogen atoms to residues according to the 'old way'.