“either” bond property read from MDL file formats for double bonds
These changes have reduced the number of failure cases to 10 when
reading the MDDR database in SDF format and testing the InChI strings
generated by OECreateInChI against the strings generated
by the stand-alone InChI application.
The previously release of OEChem, 1.9.2, started considering
different isotopes of hydrogen for chirality perception. This
incorrectly perceived the following molecules as chiral: “C[2H]”,
“CC[2H]” and “C([2H])[3H]”. Atoms with one or two isotope hydrogen neighbors
and at least two implicit hydrogens will no longer be considered chiral.
When reading MacroModel molecule files (.mmod, .mmd, and .dat), atom serial
numbers and HETATM designations were not being set, and subsequently saving
the molecules in PDB format resulted in poorly formed files. This has been
corrected so that conversion from MacroModel to PDB files preserves residue