OEMedChem TK 1.0.7

New features

New features (Preliminary API)

  • The following preliminary APIs have been added to provide fast multithreaded generation of matched pair indices:
  • New OEReadMMPIndexMolecules and OEWriteMMPIndexMolecules functions have been implemented as preliminary APIs to support multithreaded and parallel matched pair index creation activities.
  • New function overloads to OEMatchedPairGetTransforms have been added to allow extracting transforms and related matched molecular pairs using one or more identified site(s) of substitution on a probe structure.
  • New free functions and overloads, OEGetMatchedMolecularPairs, have been added to allow extracting related matched molecular pairs using either a molecule ID or a probe structure with one or more identified site(s) of substitution.

API changes

Minor bug fixes

Python-specific changes

  • A new match pair index example has been added to demonstrate the creation of an MMP index via parallel processing using the Python multiprocessing module.

Documentation changes

  • The MCS fragment database examples and match pair index examples have been modified to separate the index creation step from the database query activities. See the list of currently available examples in the OEMedChem TK Examples section.