A conformational analysis, i.e. the prediction of low energy 3D-conformations for a given molecule, requires to correctly estimate for any rotatable bond the 360 degree torsion potential curve to locate the minimum-energy torsion angles. Investigating x-ray structures of related molecules can give valuable hints. Torsion Explorer is a free tool that was build to simplify and accelerate this comparison. For any rotatable bond of a drawn molecule Torsion Explorer displays a torsion angle histogram of all similar bonds situations from the Cambridge Structural Database (CSD). We thank the CCDC for kindly providing the data and allowing to publish this tool.
- DataWarrior upgraded to version 4.6.0 with new database plug-in interface. July 2017
- DataWarrior upgraded to version 4.5.1 with new fuzzy score, relocatable labels, improved graphical views, etc. March 2017.
- DataWarrior upgraded to version 4.4.4 with improved conformers & 2D-coordinates, new 0-order bond type, COD-query for metal-organic compounds, fixes in combi-chem library creation, etc. November 2016.
- DataWarrior upgraded to version 4.4.3 with Crystallography Open Database access, improved Flexophore, conformers, macros and much more. August 2016.
- DataWarrior upgraded to version 4.2.2 with structure and target search on the ChEMBL database, structure search on Wikipedia, conformer generation, and much more. July 2015
- DataWarrior upgraded to version 4.1.1 with macro support to automate workflows. January 2015.
- First public release of DataWarrior an interactive data analysis and visualization software with chemical intelligence, which was developed at Actelion Pharmaceuticals Ltd. June 2014.