OEMutateResidue¶

Attention

This API is currently available in C++ and Python.

This function mutates a single standard protein residue in the molecule to another standard amino acid residue specified by the 3 letter residue name, it currently only supports the 20 standard amino acids. The function works by deleting the residue sidechain and rebuilds the new residue using the OEBuildSidechains function, but only building the mutated sidechain. The sidechain re-building can be controlled using the OESidechainBuilderOptions options class argument opts.

Note

Explicit hydrogens are not added to the structure during the build processes, therefore no partial charges are assigned.

bool OEMutateResidue(OEChem::OEMolBase &mol,
                     OEChem::OEResidue &res,
                     const std::string newResName,
                     const OESpruce::OESidechainBuilderOptions& opts=OESpruce::OESidechainBuilderOptions(true))