OECreateInChI

void OECreateInChI(std::string &str, const OEMolBase &mol,
                   const OEInChIOptions& = OEInChIOptions())

Creates an standard InChI or a nonstandard InChI string representing a given molecule. See the InChI validation chapter for information on validations of generated InChI strings.

Note

Setting any options will by default return a nonstandard InChI.

Note

The underlying InChI code is v1.06 released on December 15, 2020.

See also

• OEMolToSTDInChI function

• OEMolToInChI function

• OEInChIToMol function

• OEParseInChI function

• Atom Stereo From Bond Stereo chapter for valid bond stereo configurations

• InChi Software Download