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
PaDEL	PaDEL 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.
PowerMV	It is Window based software for statistical analysis, molecular viewing, descriptor generation, and similarity search.
Joelib	JOELib/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.
ODDesripotrs	It is Java-based user friendly tool that calculates molecular descriptor to be used to develop the model for QSAR/QSPR.
MODEL	MODEL 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-it	Filter-it is used for calculating descriptors and filtering drug-like molecules.
AFGen	This tool can calculate the graph based properties of chemicals. It include paths (PF), acyclic subgraphs (AF), and arbitrary topology subgraphs (GF) graph properties.
ISIDA-fragmentor	It calculates substructural molecular fragment and ISIDA property labeled fragments from a Structure-Data File (SDF).

List of commercial software and web servers:

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