public IAtomContainer Reconstruct(string signature)
{
ColoredTree tree = AbstractVertexSignature.Parse(signature);
MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(CDK.Builder);
builder.MakeFromColoredTree(tree);
return(builder.GetAtomContainer());
}
/// <summary>
/// Builder for molecules (rather, for atom containers) from signature
/// strings.
/// </summary>
/// <param name="signatureString">the signature string to use</param>
/// <param name="coBuilder"><see cref="IChemObjectBuilder"/> to build the returned atom container from</param>
/// <returns>an atom container</returns>
public static IAtomContainer FromSignatureString(string signatureString, IChemObjectBuilder coBuilder)
{
ColoredTree tree = AtomSignature.Parse(signatureString);
MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(coBuilder);
builder.MakeFromColoredTree(tree);
return(builder.GetAtomContainer());
}
