I will appreciate if you write your experience in using free software for calculating molecular descriptors. What are important descriptors which are not available in free software but available in commercial software. I wants to know best software for calculating molecular descriptors which have reasonable cost. I mean which software is worth to buy for chemoinformatics work particularly for developing QSAR model. This is important for new comers in the field of chemo or pharmacoinformatics. Your input will be highly appreciated
Open Babel (openbabel.org) is an extremely useful free open source tool that can generate a large number of common descriptors. The CDK toolkit (sourceforge.net/apps/mediawiki/cdk/) is also a great source of descriptors.
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Here a resource including a lot of information on molecular descriptors. Including software.
There is a list of commercial and free software with the corresponding websites.
http://www.moleculardescriptors.eu/softwares/softwares.htm
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Update:
www.moleculardescriptors.eu is no more available. You can have a look at Alvascience tools: https://bit.ly/37pyzJq
alvaMolecule and alvaRunner are free for academia
In Python there is MORDRED (https://github.com/mordred-descriptor/mordred, https://mordred.phs.osaka-u.ac.jp/) and RDKIT (https://github.com/rdkit/rdkit), which are both very good. In R there is rcdk, which can calculate the CDK descriptors. Online you can use OChem (https://ochem.eu) to calculate a bunch of different descriptors using different commercial (e.g. alvaDesc, the successor of Dragon) and free software.
You can check Alvascience solutions https://bit.ly/3oarqTl
Alvascience provides a set of tools for QSAR. Some of them are free for non commercial use. Some are provided at special price to academia to foster and support academic research.
I suggest you to have a look at alvaDesc (https://bit.ly/2Vp2Wcx) for the calculation of molecular descriptors and fingerprints.
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