OECreateInChIΒΆ

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

Creates an standard InChI or a non-standard 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 non-standard InChI.

Note

The underlying InChI code is v1.05 released on January 27, 2017.

See also