Another unexpected issue. When I enter with clean 3d coordinates (generated by ChemAxon) wash them with OpenBabel and then use that seed conformation to start a conformational search I never get output. Most of the time (and this is with a batch of 25 molecules) I get through around 10% of the molecules before the algorithm locks up.
It is just really strange and happens with both Confab and the GA conformation generator. Has anyone else seen this? Matt -- View this message in context: http://forums.openbabel.org/Is-it-possible-to-set-forcefield-when-using-gen3d-tp4657409p4657435.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ "Accelerate Dev Cycles with Automated Cross-Browser Testing - For FREE Instantly run your Selenium tests across 300+ browser/OS combos. Get unparalleled scalability from the best Selenium testing platform available Simple to use. Nothing to install. Get started now for free." http://p.sf.net/sfu/SauceLabs _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
