sdf-interface.hh File Reference

Coot Scripting Interface - SDF/Molfile interface. More...

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Functions
int	import_rdkit_mol_from_smiles (const std::string &smiles, const std::string &comp_id)
	import a molecule from a smiles string More...

Detailed Description

Coot Scripting Interface - SDF/Molfile interface.

Function Documentation

int import_rdkit_mol_from_smiles	(	const std::string &	smiles,
		const std::string &	comp_id
	)

import a molecule from a smiles string

RDKit is used to interpret the SMILES string

no dictionary is generated

Returns

a molecule number or -1 on failure