Dear All, I have prepared ligands in chemsketch, now I have to do energy minimization of the molecules before docking. I want this to be done in batch mode as there are hundreds of ligands. I have used obminimize -ff MMFF94 -sd input.mol > output.mol which does only for one molecule. Is it possible to do batch energy minimization in openbabel? Can anybody suggest me the correct command to do batch minimization?
Thanks and Regards Ishan -- View this message in context: http://forums.openbabel.org/Batch-minimization-of-ligands-tp4659635.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today.http://sdm.link/intel _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
