Repository padel
Name: padel
Owner: bgruening
Synopsis: Calculates molecular descriptors and fingerprints.
Calculates molecular descriptors and fingerprints. This tool calculates 1D, 2D and 3D descriptors and different types of fingerprints. 
The descriptors and fingerprints are calculated using The Chemistry Development Kit with additional descriptors and fingerprints such as 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, and binary fingerprints and count of chemical substructures.

License: BSD
Content homepage: http://www.yapcwsoft.com/dd/padeldescriptor/
Development repository: https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/PaDEL
Link to this repository: https://toolshed.g2.bx.psu.edu/view/bgruening/padel/a84bcb007b09
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/padel
Type: unrestricted
Revision: 1:a84bcb007b09
This revision can be installed: True
Times cloned / installed: 221

Contents of this repository

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Name Description Version Minimum Galaxy Version
calculator 2.21 16.01

Categories
Computational chemistry - Tools for use in computational chemistry