Chemistry: Computational

A selection of free and commercial calculation utilities for chemical descriptors that are used to calculate and to develop methods for chemical property calculations (QSPR - quantitative structure-property relationship) or chemical activity (QSAR - quantitative structure-activity relationship) calculations.

A suite of automated docking tools, designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.

A tool that computes bond orders of diatomic species and their ions having up to 20 electrons, including number of bonding and antibonding electrons, without using Molecular Orbital Theory.

A QSAR (Quantitative structure–activity relationship) software.

Experimental and computed (quantum mechanics) thermochemical data for a selected set of 1799 gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. From the National Institute of Standards and Technology.

Calculates molecular descriptors and fingerprints.

A National Science Foundation sponsored initiative to develop an integrated cyber environment to address the simulation needs of molecular sciences. The proposed infrastructure will provide reference data organizers and generators as well as workflows for automatic parameterization of Molecular Mechanics (MM) Force Fields as well as Semi-Empirical (SE) methods.

A software environment for statistical analysis, molecular viewing, descriptor generation, and similarity search.

Calculate 22 physical properties for carbon compounds containing beteween 2 and 12 carbons as long as they are not aromatic or contain halogens. You may want to compare results here to the data in the Predicted Properties section of the substance's SciFinder Scholar record.

Calculate, molecular volume, surface, PM3 Heat of Formation, Flashing Point, CNDO/2,QEQ, dipole moment, charge.

Calculates boiling points and indicates sigma, pi, singe, double, and triple bonds for hydrocarbons.

A forum that allows computational chemistry researchers from around the world to exchange information and experiences.

Databases that generate all possible organic molecules consisting of up to 17 atoms of containing C, N, O, S, and halogens. GDB-17 contains 166.4 billion molecules.