you can do this via SMILES and your own script in any flavor and then use your preferred program afterwards. Jürgen
...................... 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<tel:%2B1-410-614-4742> Lab: +1-410-614-4894<tel:%2B1-410-614-4894> Fax: +1-410-955-2926<tel:%2B1-410-955-2926> http://lupo.jhsph.edu On Aug 11, 2014, at 10:34 AM, Harshavardhan Khare <[email protected]<mailto:[email protected]>> wrote: Dear all, I have a small organic molecule with three functional groups. I also have another list of functional groups. I want to generate all possible combinations of the molecule and any of the three functional groups from the list. Does anybody know a program that performs this task and writes all the generated structure coordinates? Thanks. regards, harsh
