OEMedChem TK 1.1.3

Fall 2020

New features

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.