Major bug fixes¶
wedge/hash bond property for single bonds
“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
OECreateInChIagainst the strings generated by the stand-alone InChI application.
Minor bug fixes¶
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 information properly.
OEMMFF*functions are now properly documented.
Major bug fixes¶
OEInterfacewill no longer strip trailing zero characters from parameters that are non-floating point types. For example, “-prefix 1.10” used to return “1.1”. This bug was introduced in OEChem 1.9.0.
oeistream.gettokenwill no longer improperly write a NULL character at
buffer[max]location in memory in rare circumstances when the token is the exact same size as the buffer.
Fixed a rare crash when interpolating between grids. This affects many API points, including GridBabel, whenever converting a grid to another grid type.