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@@ -823,7 +823,18 @@
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            # TODO: "dprop" means "double precision" -- Is there any way to make Python more accurately
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            #  describe/infer the proper data type?
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            oechem.OESetSDData(oemol, "atom.dprop.PartialCharge", partial_charges_str)
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        oechem.OEWriteMolecule(ofs, oemol)
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        # If the file format is "pdb" using OEWriteMolecule() rearranges the atoms (hydrogens are pushed to the bottom)
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        # Issue #475 (https://github.com/openforcefield/openforcefield/issues/475)
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        # dfhahn's workaround: Using OEWritePDBFile does not alter the atom arrangement
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        if file_format.lower() == "pdb":
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            if oemol.NumConfs() > 1:
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                for conf in oemol.GetConfs():
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                    oechem.OEWritePDBFile(ofs, conf, oechem.OEOFlavor_PDB_BONDS)
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            else:
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                oechem.OEWritePDBFile(ofs, oemol, oechem.OEOFlavor_PDB_BONDS)
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        else:
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            oechem.OEWriteMolecule(ofs, oemol)
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        ofs.close()
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    @staticmethod
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openforcefield 86.55%
Project Totals (18 files) 86.55%
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# Codecov configuration to make it a bit less noisy
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