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does not give correct files needed to insert special symbol @ after N+ Shya On Wed, May 9, 2012 at 2:57 PM, Pavel Afonine <[log in to unmask]> wrote: > Shya, > > Elbow command: > > phenix.elbow --smiles="O=C(C[N+]23CN1CN(CN(C1)C2)C3)c4cccc5ccccc45" > > will give you CIF and PDB files. I just tried, it took 5 minutes to > calculate them on my mac. > > Pavel > > On Wed, May 9, 2012 at 9:08 AM, Shya Biswas <[log in to unmask]> 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 >> > >