Re: [Cdk-user] PDB reading (repost)

Don't really use that functionality but... 1. Aren't there no bonds in a PDBFile so getting separate fragments isn't clear cut? If you have a sample file would help. 2. For the residue information you can cast the atoms to PDBAtom and access info from there. Regards, John W May

[Cdk-user] Reading Mol2 format

I'm having difficulty reading Mol2 format files. Code is: def is = new FileInputStream("../../data/testfiles/ligand.mol2") def reader = new Mol2Reader(is) def file = reader.read(new ChemFile()) def mol = ChemFileManipulator.getAllAtomContainers(file).get(0)