OEMedChem TK 0.9.5¶
- 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.
- OEMatchedPairOptions::IndexHSites is a new option that enables hydrogen-atom indexing support to the default indexing activities.
- OEMatchedPairTransformExtractMode::SuppressNodeSort is a new option that suppresses the internal sorting of index nodes prior to extraction of transformations and matched pairs for debugging and analysis of indexing problems.
- OEMatchedPairTransformExtractMode::AddMCSCorrespondence is a new extraction option that returns the maximum common substructure correspondence between the matched molecular pairs in the form of atom-mapping information applied to the MCS cores.
- OEMatchedPairTransformExtractMode::AddAttachmentPts is a new extraction option that requests the addition of Rgroup attachment points on the returned matched molecular pair transforms.
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.