#3 PaDEL-Descriptor

[Egon Willighagen]

Interface for QSAR descriptor and fingerprint calculation, which adds descriptors and fingerprints.

Very liberal license: "This software is free for all (e.g. personal, academic, non-profit, non-commercial, government, commercial, etc) to use."

Described in Yap CW (2010). PaDEL-Descriptor: An open source software to calculate molecular descriptors and fingerprints. Journal of Computational Chemistry. 32 (7): 1466-1474

Integregation has started, but is somewhat stalled now:

https://github.com/cdk/cdk/tree/dev-1.4.x-padel