Hi there
I would like to generate a fixed number of conformers for particular
molecules.
I have read through http://openbabel.org/dev-api/group__conformer.shtml -
is there more documentation about this?
(There is nothing in the excellent bible -
http://openbabel.org/docs/current/)
Specifically, I was wondering if there is an example of how to use
OBConformerSearch from Python (and is there a way how to use this directly
from the command line?).
Also, do the conformers undergo some form of energy minimization in this GA
approach?
Also, I can see I can generate a fixed number of conformers (e.g. 50) using
Weighted Rotor Score, what is a decent parameter for geomSteps in
WeightedRotorSearch (unsigned int conformers, unsigned int geomSteps) ?
Why do the other structure methods have a default for 2500 and this one
has not?
Is this an oversight?
Many Thanks,
-
Jean-Paul Ebejer
Early Stage Researcher
------------------------------------------------------------------------------
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
