Dear openbabel-ers,
I have couple of questions regarding obconformer program:
1. is it possible to generate the full set of rotamers ( any specified
amount) rather then one with the lowest energy? If ansew to my question is
yes, then HOW???? Can I ask f.e about structures of top 100?
2. by default. this program calculates # of rotatable bonds and # of
rotamers. Do you know how to save that information in file??? I have 5000
molecules, and before starting actual generation of rotamers( and selection
of the one with the lowest energy) i need to know how many i want the
program to generate. It would be useful to know to use with obconformer.
Thank you in advance for any suggestions!
Regards,
Alex
--
Aleksandra N. Rudnitskaya, PhD
Postdoctoral Associate
Dr. Jose Gascon Computational Chemistry Lab
Department of Chemistry
University of Connecticut
55 North Eagleville Rd., R118
Storrs, CT 06269
phone: 1 (860) 486 64 87
e-mail: [email protected]
http://gascon.chem.uconn.edu
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