Software
Confab - Systematic generation of diverse low-energy conformers
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* Corresponding author: Noel M O'Boyle baoilleach@gmail.com
1 Analytical and Biological Chemistry Research Facility, University College Cork, Western Road, Cork, Co. Cork, Ireland
2 Open Babel development team
3 Department of Chemistry, University of Pittsburgh, Chevron Science Center, 219 Parkman Avenue, Pittsburgh, PA 15260, USA
Journal of Cheminformatics 2011, 3:8 doi:10.1186/1758-2946-3-8
Published: 16 March 2011Additional files
Additional file 1:
Crystal structures used to test conformational coverage. This is a text file in SDF format containing biological conformations (as downloaded from PubChem) of 1000 molecules. This is a subset of the data used in the study by Borodina et al.
Format: SDF Size: 1.6MB Download file
Additional file 2:
Generated 3D structures used to test conformational coverage. This is a text file in SDF format containing 3D structures of the 1000 molecules in the dataset generated using Open Babel. These were used as the input to Confab.
Format: SDF Size: 2.9MB Download file