MolProp TK 2.4.0

New features

  • OEFilterType_PAINS is a new filter for removing substructures that commonly cause problems in bioassays. The SMARTS patterns used in this filter have been adapted from the SLN patterns in the original paper:

    Baell, J.B. and Holloway G.A.,
    New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays,
    Journal of Medicinal Chemistry, Vol 53, pp. 2719-2740, 2010

    See also

    The PAINS section.

Bug fixes

  • The displayed precision of the numerical values output in log messages are more realistic and now match the table output precision.
  • OEFilter.operator() method now skips the calculation of certain physical properties if the filter being used does not require them and a table is not being generated. This quiets erroneous warnings for molecules that could be generated by those property calculations.