Related Experiment Video
Updated: Jan 29, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints
1Department of Pharmacy, Pharmaceutical Data Exploration Laboratory, National University of Singapore, Singapore. phayapc@nus.edu.sg
Introduction:
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.
Methods:
PaDEL-Descriptor was developed using the Java language and consists of a library component and an interface component. The library component allows it to be easily integrated into quantitative structure activity relationship software to provide the descriptor calculation feature while the interface component allows it to be used as a standalone software. The software uses a Master/Worker pattern to take advantage of the multiple CPU cores that are present in most modern computers to speed up calculations of molecular descriptors.
Results:
The software has several advantages over existing standalone molecular descriptor calculation software. It is free and open source, has both graphical user interface and command line interfaces, can work on all major platforms (Windows, Linux, MacOS), supports more than 90 different molecular file formats, and is multithreaded.
Conclusion:
PaDEL-Descriptor is a useful addition to the currently available molecular descriptor calculation software. The software can be downloaded at http://padel.nus.edu.sg/software/padeldescriptor.
Related Concept Videos
GIS Software, Hardware, and Sources of GIS Data
IR Frequency Region: Fingerprint Region
Calculating the Equilibrium Constant
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
Calculating Standard Free Energy Changes
Calculating pH Changes in a Buffer Solution
Numerical Calculations
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...

