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 5.5.0 with Pharmacophore enhanced shape alignment, Google Patents search, Spaya retrosynthesis access, searchable help, and more, April 2021
- DataWarrior 5.2.1 with reaction templates, Enamine building block search, and lots of improvements. February 2020
- DataWarrior 5.0.0 with reaction search, t-SNE visualization, and much more. January 2019
- DataWarrior 4.7.2 with fixes of copy/paste issue and SMILES import problem. January 2018
- DataWarrior 4.7.1 with new conformer viewer and reaction smiles support. December 2017
- DataWarrior 4.6.1 with various small improvements and fixes. August 2017
- DataWarrior 4.6.0 with new database plug-in interface. July 2017
- DataWarrior 4.5.1 with new fuzzy score, relocatable labels, improved graphical views, etc. March 2017.
- DataWarrior 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 4.4.3 with Crystallography Open Database access, improved Flexophore, conformers, macros and much more. August 2016.
- DataWarrior 4.2.2 with structure and target search on the ChEMBL database, structure search on Wikipedia, conformer generation, and much more. July 2015
- DataWarrior 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.