Hi,
> Let us know how it goes. I don't know of any such comparison between > toolkits. I know that in the development version stereochemistry is > handling correctly (except for ring templates with stereochemistry), > but you are likely to find some problems in the release. > > Will do - though I am not certain at the moment how much time it will take for the few hundred compounds that I have the data for. I will let you all know how it goes here when it is done. > I've just checked the source > ( > http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/branches/openbabel-2-2-x/src/ops/gen3d.cpp?revision=3339&view=markup > ) > and it seems that it should be okay. The lines are as follows: > > pFF->SteepestDescent(250, 1.0e-4); > pFF->WeightedRotorSearch(200, 25); > pFF->ConjugateGradients(250, 1.0e-6); > > The weighted rotor search is a type of conformer search. > > Excellent! So I won't need to hack together anything extra. Thank you for the help, and talk to you later! Regards, Leonid Chepelev
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