OEMutateResiduesΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until Fall 2020 and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEMutateResidues(OEChem::OEMolBase& mol,
                      const std::map<OEChem::OEResidue, std::string>& mutationMap,
                      const OESpruce::OESidechainBuilderOptions& opts=OESpruce::OESidechainBuilderOptions());

This function takes an input OEMolBase (mol) and it mutates residues in the provided map. The sidechain re-building can be controlled using the OESidechainBuilderOptions options class argument opts.