Dear CDK users, Currently InChIGeneratorFactory.getInChIToStructure() generates IAtomContainer from InChI. When it needs to be passed to StructureDiagramGenerator, a new Molecule needs to be created on the basis of this container:
final StructureDiagramGenerator sdg = new StructureDiagramGenerator(); sdg.setMolecule(new Molecule(InChIGeneratorFactory.getInstance() .getInChIToStructure(inchi, DefaultChemObjectBuilder.getInstance()) .getAtomContainer())); Does it make sense for overall CDK API to have a preference for either IAtomContainer or IMolecule (which are basically the same objects by implementation), so that different modules can be bind more smoothly? And second is that getInChIToStructure() needs to be passed a IChemObjectBuilder instance, which most cases is a CDK default one. Perhaps the API should include the set of methods without IChemObjectBuilder argument. Any opinions are welcomed. -- With best regards, Dmitry ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Data protection magic? Nope - It's vRanger. Get your free trial download today. http://p.sf.net/sfu/quest-sfdev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
