The PaDEL descriptor tool calculates different kinds of molecular descriptors and fingerprints, using the Chemistry Development Kit (CDK). Descriptors include atom type, electrotopological state descriptors, Crippen's logP and MR, extended topochemical atom (ETA) descriptors, McGowan volume, molecular linear free energy relation descriptors, ring counts, count of chemical substructures identified by Laggner, binary fingerprints and count of chemical substructures. For more details, please consult the cited publication.
Input
- SDF Format: http://en.wikipedia.org/wiki/Chemical_table_file
- SMILES Format: http://www.molecular-networks.com/products/corina