OEMedChem TK 1.1.3¶
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
OEBemisMurckoOptionsallows specification of these options. The APIs for the functions
OEGetRingLinkerSideChainFragmentshave changed to include an options argument.
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
-unsatHeteroto include unsaturated bonds to hetero atoms on the framework and the flag
-smartsSubstituentsto include substituents specified by given SMARTS patterns.