OEApplyChEMBL18SolubilityTransformsΒΆ

OESystem::OEIterBase<OEChem::OEMolBase> *
   OEApplyChEMBL18SolubilityTransforms(OEChem::OEMolBase &input, int context, unsigned int minMMPThreshold=5)

Given an input molecule, apply transformations derived from solubility data obtained from the [ChEMBL18-2014] database. The context argument controls the amount of chemistry information that should be included for the transformation reaction, see OEMatchedPairContext. This function supports only the OEMatchedPairContext::Bond0 or OEMatchedPairContext::Bond2 context values. The minMMPThreshold argument will only apply transformations that meet or exceed the specified number of matched pairs. Use a minMMPThreshold value of 0 to apply all transformations regardless of the number of matched pairs associated with them.

Note

This version is based on older [ChEMBL18-2014] data and will be deprecated in a future version of OEMedChem TK, please use OEApplyChEMBL24SolubilityTransforms instead.