public CMLCml CDKReactionSchemeToCMLReactionSchemeAndMoleculeList(IReactionScheme cdkScheme)
{
var cml = new CMLCml();
cml.Add(CDKAtomContainerSetToCMLList(ReactionSchemeManipulator.GetAllAtomContainers(cdkScheme)));
cml.Add(CDKReactionSchemeToCMLReactionScheme(cdkScheme, true));
return(cml);
}
private CMLCml CDKChemFileToCMLList(IChemFile file, bool setIDs)
{
var cmlList = new CMLCml {
Convention = "cdk:document"
};
if (useCMLIDs && setIDs)
{
IDCreator.CreateIDs(file);
}
if (!string.IsNullOrEmpty(file.Id))
{
cmlList.Id = file.Id;
}
foreach (var sequence in file)
{
cmlList.Add(CDKChemSequenceToCMLList(sequence));
}
return(cmlList);
}