diff --git a/propka/protonate.py b/propka/protonate.py index e3d96ff..8218176 100644 --- a/propka/protonate.py +++ b/propka/protonate.py @@ -16,23 +16,23 @@ class Protonate: verbose: True for verbose output """ self.verbose = verbose - self.valence_electrons = {'H': 1, 'He': 2, 'Li': 1, 'Be': 2, 'B': 3, - 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 8, - 'Na': 1, 'Mg': 2, 'Al': 3, 'Si': 4, 'P': 5, - 'S': 6, 'Cl': 7, 'Ar': 8, 'K': 1, 'Ca': 2, - 'Sc': 2, 'Ti': 2, 'Va': 2, 'Cr': 1, 'Mn': 2, - 'Fe': 2, 'Co': 2, 'Ni': 2, 'Cu': 1, 'Zn': 2, - 'Ga': 3, 'Ge': 4, 'As': 5, 'Se': 6, 'Br': 7, - 'Kr': 8, 'I': 7} + self.valence_electrons = { + 'H': 1, 'He': 2, 'Li': 1, 'Be': 2, 'B': 3, 'C': 4, 'N': 5, + 'O': 6, 'F': 7, 'Ne': 8, 'Na': 1, 'Mg': 2, 'Al': 3, 'Si': 4, + 'P': 5, 'S': 6, 'Cl': 7, 'Ar': 8, 'K': 1, 'Ca': 2, 'Sc': 2, + 'Ti': 2, 'Va': 2, 'Cr': 1, 'Mn': 2, 'Fe': 2, 'Co': 2, 'Ni': 2, + 'Cu': 1, 'Zn': 2, 'Ga': 3, 'Ge': 4, 'As': 5, 'Se': 6, 'Br': 7, + 'Kr': 8, 'I': 7} # TODO - consider putting charges in a configuration file - self.standard_charges = {'ARG-NH1': 1.0, 'ASP-OD2': -1.0, - 'GLU-OE2': -1.0, 'HIS-ND1': 1.0, - 'LYS-NZ': 1.0, 'N+': 1.0, 'C-': -1.0} - self.sybyl_charges = {'N.pl3': 1, 'N.3': 1, 'N.4': 1, 'N.ar': 1, - 'O.co2-': 1} + self.standard_charges = { + 'ARG-NH1': 1.0, 'ASP-OD2': -1.0, 'GLU-OE2': -1.0, 'HIS-ND1': 1.0, + 'LYS-NZ': 1.0, 'N+': 1.0, 'C-': -1.0} + self.sybyl_charges = { + 'N.pl3': 1, 'N.3': 1, 'N.4': 1, 'N.ar': 1, 'O.co2-': 1} # TODO - consider putting bond lengths in a configuration file - self.bond_lengths = {'C': 1.09, 'N': 1.01, 'O': 0.96, 'F': 0.92, - 'Cl': 1.27, 'Br': 1.41, 'I': 1.61, 'S': 1.35} + self.bond_lengths = { + 'C': 1.09, 'N': 1.01, 'O': 0.96, 'F': 0.92, 'Cl': 1.27, + 'Br': 1.41, 'I': 1.61, 'S': 1.35} self.protonation_methods = {4: self.tetrahedral, 3: self.trigonal} def protonate(self, molecules): @@ -217,7 +217,8 @@ class Protonate: # use other atoms bonded to the neighbour to establish the # plane, if possible other_atom_indices = [] - for i, bonded_atom in enumerate(atom.bonded_atoms[0].bonded_atoms): + for i, bonded_atom in enumerate( + atom.bonded_atoms[0].bonded_atoms): if bonded_atom != atom: other_atom_indices.append(i) vec1 = Vector(atom1=atom, atom2=atom.bonded_atoms[0]) @@ -333,9 +334,8 @@ class Protonate: i = 1 for proton in atom.get_bonded_elements('H'): proton.name = 'H%s%d' % (atom.name[1:], i) - proton.residue_label = "%-3s%4d%2s" % (proton.name, - proton.res_num, - proton.chain_id) + proton.residue_label = "%-3s%4d%2s" % ( + proton.name, proton.res_num, proton.chain_id) i += 1 debug('added', new_h, 'to', atom)