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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Why enumerate function is called in mol2xyz? #7

Closed kzfm closed 5 years ago

kzfm commented 5 years ago 
    def mol2xyz(self):
        xyz_string = "{} 1\n".format(Chem.GetFormalCharge(self.mol))
        for _, atom in enumerate(self.mol.GetAtoms()):
            pos = self.mol.GetConformer().GetAtomPosition(atom.GetIdx())
            xyz_string += "{} {} {} {}\n".format(atom.GetSymbol(), pos.x, pos.y, pos.z)
        xyz_string += "units angstrom\n"
        return xyz_string
iwatobipen commented 5 years ago

For checking the atom order of psi4 output and input molecule. It used for test, now it is not necessary. I will remove it. Thanks.

iwatobipen commented 5 years ago

removed