OEMedChem TK 0.9.5

New features

  • The matched pair analyzer now supports the identification of matched molecular pairs that differ by heavy-atom and hydrogen-atom substitutions. This additional indexing activity returns significantly more matched molecular pairs than the previous version. The hydrogen-atom indexing activity has been enabled by default. To perform heavy-atom indexing only, remove the OEMatchedPairOptions.IndexHSites option from OEMatchedPairOptions.Default and set the desired option(s) explicitly via OEMatchedPairAnalyzerOptions.SetOptions.

  • The matched pair analyzer now supports single bond insertion differences between matched molecular pairs. Previously, a minimum change of 1-atom was identified in the substituent change between the matched pairs.

Beta-API changes

Major bug fixes

  • A number of bugs related to the identification of the maximum common substructure for matched molecular pairs have been corrected.

  • The ChEMBL solubility data has been re-indexed to capture indexing fixes, potentially impacting the results returned from OEApplyChEMBL18SolubilityTransforms.

  • An internal index node sort now includes the number of fragmentation cuts in the sort criterion to preferentially return single > double > triple cuts for the largest maximum common substructures.

  • A significant refactoring of internal activities has been performed to prepare for additional public API exposure in future versions.