What's new in CDK Descriptor Calculator 1.4.6
Mar 24, 2015
- Updated to CDK 1.5.10
- Fixed bug in file format detection
- Condensed output in batch mode
New in CDK Descriptor Calculator 1.4.5 (Jan 26, 2015)
- Updated to latest CDK master
New in CDK Descriptor Calculator 1.3.9 (Sep 10, 2014)
- Updated to latest CDK master.
New in CDK Descriptor Calculator 1.3.8 (Jul 17, 2013)
- Updated to latest CDK master
New in CDK Descriptor Calculator 1.3.2 (Dec 9, 2011)
- Added a command line option to specify whether explicit H's should be added before descriptor or fingerprint calculation in the batch mode
New in CDK Descriptor Calculator 1.1.1 (Apr 11, 2011)
- Updated so that if calculation is cancelled, all data calculated to that point is still output
- Synced with latest CDK master
New in CDK Descriptor Calculator 1.0.5 (Jun 29, 2010)
- The command line batch mode now supports descriptor selections, rather than all or certain types of descriptors.
- To make a selection file, start in GUI mode, select individual descriptors and then save the selected descriptors from the menu option.
- The selections file should then be specified using the -s option. Note that specifying a selectin file overrides the -t option. Also updated to latest CDK master.