Hello, I want to align some molecules and try to give, with obrotate, the same value to some torsion before alignment.
But obrotate pattern file.sdf 1 2 3 4 90 is working only on ~the half of matching molecules, while obgrep -c pattern file.sdf is retrieving correctly all the wanted molecules. Any idea why? Does anybody have any other suggestion for superimposing molecules sharing a common scaffold? Regards, Pascal ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
