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Is that what you are looking for? libcheck cn generate it (JLigand should be able). grade should also generate from smiles. Garib On 9 May 2012, at 17:08, Shya Biswas wrote: > Hi all, > I am having trouble generating a pdb and cif file from the following smiles string: > O=C(C[N+]23CN1CN(CN(C1)C2)C3)c4cccc5ccccc45 > > Prodrg fails to run when i draw the molecule in JME editor was wondering if anyone knows a better program which does this kind of job. > thanks in advance, > shya Dr Garib N Murshudov Group Leader, MRC Laboratory of Molecular Biology Hills Road Cambridge CB2 0QH UK Email: [log in to unmask] Web http://www.mrc-lmb.cam.ac.uk