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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
Author(s) -
Yap Chun Wei
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21707
Subject(s) - software , molecular descriptor , computer science , component (thermodynamics) , interface (matter) , graphical user interface , pattern recognition (psychology) , data mining , artificial intelligence , machine learning , programming language , operating system , physics , bubble , maximum bubble pressure method , quantitative structure–activity relationship , thermodynamics
PaDEL-Descriptor is a software for calculating molecular descriptors and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit. Some additional descriptors and fingerprints were added, which include atom type electrotopological state 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 identified by Klekota and Roth.