OEMedChem TK 0.9.4

Beta-API changes

  • The OEMatchedPairAnalyzer.AddMol return value has been changed. Negative return values no longer indicate a duplicate record ID in the index, but instead return various status values to indicate specific details of an indexing failure.


    The interpretation of return values from this method in user-coded scripts may need to be altered.

New features

  • The indexing of structures now supports the specification of a zero or positive integer record ID to be used for referencing the input structures. This simplifies cross-referencing to externally maintained or managed data structures. For example, see changes to following:

  • Prioritization of matched pair index nodes is now performed based on the size of the MCS for the indexed pair(s). This results in a significant reduction of redundant and less interesting transformations extracted from the index. The ChEMBL solubility data was reanalyzed with this optimization and results in approximately 1/3 fewer (redundant) transformations to be applied via OEApplyChEMBL18SolubilityTransforms.

  • A function has been provided to allow extraction and inspection of transformations based on the matched molecular pairs found during indexing as well as the specific matched pairs and data associated with those transformations. For example, see changes to the following:

  • A new overload of OEMatchedPairGetTransforms now provides the ability to retrieve related transformations and matched molecular pairs based on a probe molecule. The probe molecule is fragmented based on the analyzer indexing strategy; matched pair index nodes that have common cores to the provided probe are used to retrieve related matched pair transformations.

Major bug fixes

Documentation fixes

  • New examples have been added to demonstrate the new API functions.

  • New examples have been added for C++, Python, Java, and C#.

  • Minor naming changes to constants for the beta matched pair API were made for consistency.

  • Minor fixes have been made to the complexity function documentation to reflect the correct API points.