OEPerceivePeptideBackbone

Attention

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

OEPerceivePeptideBackbone(arg1: Union[OEGraphMol,OEMol,OEQMol]) -> bool

The OEPerceivePeptideBackbone function identifies the peptide backbone of a molecule based on monomers that have already been perceived. It returns true if the backbone is successfully perceived and false if no monomer information is available. The function sets the following atom name constants OEPDBAtomName_C, OEPDBAtomName_O, OEPDBAtomName_OXT, OEPDBAtomName_CA, and OEPDBAtomName_N for atoms belonging to alpha amino acids. Furthermore, OEPDBAtomName_CB, OEPDBAtomName_CG, and OEPDBAtomName_CD are used to mark additional carbon atoms that are part of the backbone in beta, gamma, or delta peptide monomers.

mol

The input molecule (OEMolBase).

Warning

The OEPerceivePeptideBackbone function does not perform a full residue perception like OEPerceiveResidues does. Instead, it removes any residue information (OEResidue) already present and marks only the backbone atoms based on monomer perception.

See also

• OEGetPDBAtomIndex function to access PDB ideas assigned to the atoms

Monomer information is required for the perception of the peptide backbone. The following functions will help in obtaining this information:

• OEHelmToMol function to convert a HELM string to a molecule

• OEDetectMonomers function to detect monomers in a molecule