private CMLList CDKChemModelToCMLList(IChemModel model, bool setIDs)
{
var cmlList = new CMLList {
Convention = "cdk:model"
};
if (useCMLIDs && setIDs)
{
IDCreator.CreateIDs(model);
}
if (!string.IsNullOrEmpty(model.Id))
{
cmlList.Id = model.Id;
}
if (model.Crystal != null)
{
cmlList.Add(CDKCrystalToCMLMolecule(model.Crystal, false));
}
if (model.ReactionSet != null)
{
cmlList.Add(CDKReactionSetToCMLReactionList(model.ReactionSet, false));
}
if (model.MoleculeSet != null)
{
cmlList.Add(CDKAtomContainerSetToCMLList(model.MoleculeSet, false));
}
return(cmlList);
}
private CMLList CDKChemSequenceToCMLList(IChemSequence sequence, bool setIDs)
{
var cmlList = new CMLList {
Convention = "cdk:sequence"
};
if (useCMLIDs && setIDs)
{
IDCreator.CreateIDs(sequence);
}
if (!string.IsNullOrEmpty(sequence.Id))
{
cmlList.Id = sequence.Id;
}
foreach (var chemModel in sequence)
{
cmlList.Add(CDKChemModelToCMLList(chemModel));
}
return(cmlList);
}
