OEMedChem TK 1.0.5

New features

• OEWriteMatchedPairAnalyzer now supports a new option, OEMatchedPairOptions::ExportHKeys, which will serialize additional information to reduce the loading time from a OEReadMatchedPairAnalyzer call. The saved information results in slightly larger index files (+10-20%) but substantially reduced load times (>10x). OEMatchedPairOptions::ExportHKeys is enabled by default.

Warning

The change in the serialized data format requires that any existing saved matched pair analyzer index files be regenerated if they were created using a previous OpenEye Toolkit version. Indices serialized from this version cannot be read by older versions.

• OEReadMatchedPairAnalyzer now supports a new Boolean argument that controls the regeneration of index information during the read. By default, the regeneration is suppressed and index data read from the file is used.

• A new OEMatchedPairTransformExtractOptions option class has been added to control the transformations returned from the OEMatchedPairGetTransforms functions. Several new function overloads have been provided that use this new option class.

Minor bug fixes

• Output to stdout from within OEMatchedPairAnalyzer has been removed.

• Several tetrahedral stereo issues in the transformations extracted by OEMatchedPairGetTransforms have been fixed.

• Erroneous warnings had been thrown about duplicate structures when appending matched pair indices if duplicate structures are allowed. This has been fixed.

• An issue with exported matched pair transformations that occurred when search qualifiers were requested and matched pair core atoms contained charged atoms has been fixed. The search qualifiers erroneously duplicated charge information in the output string, causing transformation mappings to fail.

Documentation changes

• Examples have been updated to use OEDeleteEverythingExceptTheFirstLargestComponent rather than the deprecated function OETheFunctionFormerlyKnownAsStripSalts.