COSMOquick 1.6 released
COSMOquick 1.6 is available now for Windows 64bit, Linux 64bit and MacOS.
New features include:
Sigma-surface based pKa analyzer & predictor
COSMOquick is now able to estimate pKa values based either on SMILES structures or COSMO files (FINE-level). The approach uses a correlation between the maximum (minimum) sigma value at a basic (acidic) molecular site and the corresponding pKa value.
3D visualization of COSMOquick molecules (.mcos files)
COSMOquick molecules and their respective fragments as composed from the internal database can now be visualized in 3D. Use the right button context menu or the “manage compounds” button in the compound details panel and choose “View sigma surface”.
Update & extension of the .cosmo file database
The underlying database which allows for instant sigma-profile generation generation has been further enriched with molecules containing rare functional groups and contains now nearly 200.000 cosmo files. Thus an even larger chemical space is covered and the probability that certain functional groups are not available has been further reduced.
Improved command line interface for descriptor and QSPR calculation
The command line interface via COSMOquick has been extended in order to facilitate descriptor and QSPR calculations without using the graphical user interface and to allow for high throughput calculations and scripting.
New and improved QSPR models
Several models have been updated and improved. The melting point QSPR model now takes correctly into account trends due to topological symmetry. A Random forest based QSPR model estimating the probability of a compound to crystallize based on the data of Wicker et al. (J. Chem. Inf. Model., 2016, 56 (12), pp 2347–2352.) has been added
Various smaller usability improvements & bugfixes
Its now possible to drag & drop molecular structure files (.cosmo, .smi, .sdf) into COSMOquick. Property tags of SD files (.sdf) are parsed and displayed in a tabular format. Furthermore, a simple spell checking for chemical/molecule names has been introduced in order to improve the automated NAME to SMILES matching.