b44dc788d6eaf6fe53cb6468763b46a0c4c74a12,src/biotite/structure/charges.py,,partial_charges,#Any#Any#Any#,293

Before Change

    // single bonds or a double bond as well
    nitrogen_bond_types = types[elements == "N"]
    if 5 in nitrogen_bond_types:
        for i, element in enumerate(elements):
            if element != "C" and 5 in types[i]:
                types[i].sort()
                // Aromaticity implies molecular cyclicality, i. e. an
                // atom involved in an aromatic system has at least two
                // bonds with the aromatic bond type and at most
                second_max = types[i][-3]
                if second_max == 5:
                    pass
                if second_max == 1:
                    bond_types[i] = 1
                if second_max == 2:
                    bond_types[i] = 2
        // Willkürlich auf Null gesetzte entfernen!
    damping = 1.0
    parameters = _get_parameters(elements, amount_of_binding_partners)
    // Computing electronegativity values in case of positive charge
    // which enter as divisor the equation for charge transfer

After Change

        )
        for i in nitrogen_indices:
            if 5 in types[i]:
                considered_row = types[i]
                considered_row.sort()
                // Aromaticity implies molecular cyclicality, i. e. an
                // atom involved in an aromatic system has at least two
                // bonds with the aromatic bond type
                // Nitrogen has at most three bonds if involved in an

Instances