Chemical descriptors calculation

According Todeschini and Consonni chemical descriptor is "The molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment". A key steps in classical quantitative structure-activity/property relationship (QSAR/QSPR) modeling is the encoding of a chemical compound into a vector of numerical descriptors.

List of some software and webserver for computing molecular descriptors:

Softwares Description
PaDELPaDEL is used to calculate molecular descriptors and fingerprints. The software currently calculates 863 descriptors (729 1D, 2D descriptors and 134 3D descriptors) and 10 types of fingerprints.
PowerMVIt is Window based software for statistical analysis, molecular viewing, descriptor generation, and similarity search.
JoelibJOELib/JOELib2 tool can be used for calculating native value descriptors and atom property descriptors.
CDK CDK is a java based descriptor calculation tool which calculating topological, geometrical, charge based and constitutional descriptors.
ODDesripotrsIt is Java-based user friendly tool that calculates molecular descriptor to be used to develop the model for QSAR/QSPR.
MODELMODEL calculates 3,778 molecular descriptors from following six categories: constitutional descriptors, electronic descriptors, physical chemistry properties, topological indices, geometrical molecular descriptors, and quantum chemistry.
Filter-itFilter-it is used for calculating descriptors and filtering drug-like molecules.
AFGenThis tool can calculate the graph based properties of chemicals. It include paths (PF), acyclic subgraphs (AF), and arbitrary topology subgraphs (GF) graph properties.
ISIDA-fragmentorIt calculates substructural molecular fragment and ISIDA property labeled fragments from a Structure-Data File (SDF).

List of commercial software and web servers:

Softwares Description
DragonDragon 6.0 is latest version is used for the calculation of molecular descriptors. It calculates 4885 molecular descriptors.
VlifeVlife is a high performance module includes a wide class of descriptors. It calculates about 1000 chemical descriptors.
PreADMETPreADMET ver 2.0 is latest version is a web-based application used for Molecular Descriptors Calculation, Drug-Likeness Prediction, ADME Prediction and Toxicity Prediction.
MOEIt is a web-based tool for performing SAR analysis and visualization. It calculates over 300 topological, physical properties, structural descriptors.
MOLGEN QSPRThis packages calculates 708 arithmetical, topological and geometrical descriptors.
SybylIt is more advanced software package used for 3D QSAR (CoMFA/CoMSIA), Ligand-based virtual screening, and Docking.