Exemplo n.º 1
0
        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);
        }
Exemplo n.º 2
0
        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);
        }