Descriptor Calculators

Descriptor Calculators

One of the most important components of a QSAR program is, of course, the components that calculates the descriptors that represent the chemical structures. For this component many programs are already available, with a diverse set of operating systems they work on, and many with proprietary licenses.

Table 1. Available Libraries for Descriptor Calculation

NameOpenSource?Java?Operating System
JOELibyes (GPL)yesAll OS with Java 1.4 support
CDKyes (LGPL)yesAll OS with Java 1.4 support
Dragonno (freeware, restricted to 1000 molecules)no (no interface?)MS-Windows

JOELib descriptors

DRAGON descriptors

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