PaDEL-Descriptor
Introducing the first product from my laboratory, PaDEL-Descriptor. It is a software to calculate molecular descriptors and fingerprints. The software currently calculates 393 descriptors (290 1D, 2D descriptors and 103 3D descriptors) and 5 types of fingerprints. The descriptors and fingerprints are calculated using The Chemistry Development Kit with some in-house addition for electrotopological descriptors. All the different types of descriptors are calculated in parallel to take full advantage of the multi-core CPUs that are commonly found nowadays. The usage instructions can be found on the website itself. This software is free for all (e.g. personal, academic, non-profit, non-commercial, government, commercial, etc) to use.
The software is Java Web Start ready. What this means is that if you have Java JRE installed on your computer (which most people should have by now), you can just click on a link on the website to launch the software directly. A copy of the software will automatically be downloaded, stored on your computer and run. You can create a shortcut to this software on your desktop. When you click on this shortcut and if you are online, Java Web Start will automatically check if there is a new version of the software available. If there is, it will download it before running the software. If you are offline, Java Web Start will just run your local copy. The main advantage of Java Web Start is that it will always ensure that you are running the latest version of the software (if you are online). If I have the time, I will give a short writeup on how to make your own Java software Java Web Start ready. It is really very easy if you are using NetBeans.
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