> Q: The weighted rotor conformer gives only one conformer (lowest energy)? > What happens when you specify the num of conformers to say 50 ?
At the moment, the weighted search runs a stochastic search for the lowest energy across some number of test conformers. So specifying 50 conformers means that the search tests 50 candidates for the lowest energy one. > S: Also a suggestion obabel --help totally ignores the fact that there is > this wealth of functionality available. At one point, we listed everything with --help or -? or -H. It became simply too unwieldy, since there are a huge number of operations and formats and charge models, etc. The most useful help options are: obabel -L formats obabel -L ops Hope that helps, -Geoff ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
