Exemplos de NCDK.Signatures MoleculeSignature em C# (CSharp)

Exemplo n.º 1

        public string FullStringFromMolecule(IAtomContainer molecule)
        {
            MoleculeSignature molSig = new MoleculeSignature(molecule);

            return(molSig.ToFullString());
        }

Exemplo n.º 2

        public List <string> GetAtomicSignatures(IAtomContainer molecule)
        {
            MoleculeSignature signature = new MoleculeSignature(molecule);

            return(signature.GetVertexSignatureStrings());
        }

Exemplo n.º 3

        public string CanonicalStringFromMolecule(IAtomContainer molecule)
        {
            MoleculeSignature signature = new MoleculeSignature(molecule);

            return(signature.GetGraphSignature());
        }