OEMedChem TK 1.1.3

Fall 2020

New features

• The preliminary API points, OEReadMMPIndexMolecules and OEWriteMMPIndexMolecules are now fully supported.
• Bemis-Murcko fragmentation has been extended to allow inclusion of custom substituents on the framework, using either a custom subsearch or a flag to include unsaturated bonds to hetero atoms on the framework. The class OEBemisMurckoOptions allows specification of these options. The APIs for the functions OEGetBemisMurcko and OEGetRingLinkerSideChainFragments have changed to include an options argument.
• The versions of functions OEGetBemisMurcko and OEGetRingLinkerSideChainFragments that take a single integer argument to specify fragmentation region are now deprecated.

Documentation changes

• Examples of custom Bemis-Murcko fragmentation have been added to the fragmentation documentation in the Molecule Fragmentation chapter.
• The BemisMurckoPerception example script has been modified to include examples of custom Bemis-Murcko fragmentation, using the flag -unsatHetero to include unsaturated bonds to hetero atoms on the framework and the flag -smartsSubstituents to include substituents specified by given SMARTS patterns.