OEApplyChEMBL18SolubilityTransformsΒΆ

Warning

This is a deprecated API.

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

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 function does not perform any validation or filtering on the input molecule to be transformed. The caller is expected to perform validity and/or size checking to ensure sensible inputs are provided.