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PaDEL descriptor (version 2.21)
Remove existing aromaticity information in the molecule before calculation of descriptors.
Remove salt from molecule(s). Choose No if you have already removed salt from the molecule yourself (recommended).
Standardize nitro groups to N(:O):O.
Convert molecule to 3D representation.
Calculate 1D and 2D descriptors.
Retain 3D coordinates when standardizing structure.
Calculate 3D descriptors. To calculate 3D descriptors, the convert molecule to 3D option should be selected.
Calculate molecular fingerprints.

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


Output
  • Tabular file, where each descriptor (value) is shown in a separate column.