Hi, I've found obfit incredibly useful for finding ligands in protein structures, great program. However, I've had some difficulty with ligands in which my SMARTS pattern appears multiple times -- Its not clear to me how obfit decides where to do the overlay. Is there a way to control or at least predict this? I'm also wondering if there would be some way to perhaps print out every match with its overlay, rather than just the first one obfit finds. I'm going to muck around in the code a bit as well, and might put in these features (e.g. print out every match) locally, if they aren't already implemented. Thanks! Lucas
-- Lucas G. Nivon Senior Fellow, Baker Lab Dept. of Biochemistry, Univ. of Washington 206-543-7134 ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
