Hi, On Friday, 4. July 2008 12:15, Alan wrote: > Hi List, > > OK, it may be a bit off-topic, but I am looking for a software to, > given a pdb of a small molecule, draw a 2d chemical structure, but: > > - if possible free > - if possible for Mac Osx, then Linux (perhaps Windows) > - able to show labels numbers and atom type.
cdk should handle this task with jchempaint. also openbabel (www.openbabel.org) should be useful. You can convert .pdb to .smi and this could be expand by nearly every program to a 2D structure. > > If someone knows a program with that features I would appreciate very > much your help. > > Many thanks in advance. > Alan greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26573 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
