OEGetHelmMonomerCodes

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

std::vector<std::string> OEGetHelmMonomerCodes(const std::string& helm)
std::vector<std::string> OEGetHelmMonomerCodes(const std::string& helm,
                                               const std::string& chainName)

Returns the monomer codes present in the given HELM string.

For example, in case of input "PEPTIDE1{F.A}|CHEM1{[Fmoc]}$PEPTIDE1,CHEM1,1:R1-1:R1$$$" it will return F, A and Fmoc. If a chain name is specified only monomer codes present in that chain are returned. For example, in case of PEPTIDE1 it will only return F abd A.

Warning

The OEGetHelmMonomerCodes function does not perform full validation or parsing of the HELM string. It is intended for quickly extracting information from an already validated HELM.