The new VEGA ZZ 3.1.0 for Windows and VEGA 3.1.0 for Linux (command line) are available for download. Here is the list of the new features:
- Added the possibility to export a database in CSV format.
- Added the support to manage Microsoft Access 2007 (.accdb) databases.
- Added the use of atom constraints for Mopac calculations (Mopac2007 or greater is required).
- Fingerprint search and comparison in Database explorer.
- Fix: flexible torsion count.
- Fix: small bug in NAMD calculation.
- New extended commands: Fingerprint, FpSimilarity, WksCpyAtm, OpenDatatDir.
- New scripts: DatabaseCount functional groups.c (count the number of functional groups of each molecule included in a database), DockingContact surface.c (measure the ligand (receptor contact surface), DockingRescore+,c (evaluate docking poses with different scoring functions), Homology modelling servicesFUGUE.htm (easy access to FUGUE server), Homology modelling servicesI-TASSER.htm (easy access to I-TASSER server), Homology modelling servicesPhyre 2.htm (easy access to Phyre 2 server), Homology modelling servicesROBETTA.htm (easy access to ROBETTA server), Homology modelling servicesSWISS-MODEL.htm (easy access to SWISS-MODEL server), QSARData normalizer.c (normalize the column values in 0-1 range), QSARPrincipal component analysys.c (perform the PCA of a given dataset), TrajectoryAPBS trajectory.c (calculate the APBS solvation energy for each trajectory frame).
Click here to download the new packages