multiple ways of getting there: I used Picto (OpenEye) But you can also search PubChem with your smile string and find a perfect match http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=437043&loc=ec_rcs If you look around you will find what you need on that web page.
Jürgen On May 9, 2012, at 12:16 PM, Garib N Murshudov wrote: 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: ga...@mrc-lmb.cam.ac.uk<mailto:jen...@mrc-lmb.cam.ac.uk> Web http://www.mrc-lmb.cam.ac.uk<http://www.mrc-lmb.cam.ac.uk/> <1.cif><1.pdb> ...................... Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Office: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-2926 http://web.mac.com/bosch_lab/
