Chemistry: Computational

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.

A program that performs atom typing and assignment of parameters and charges by analogy in a fully automated fashion. A product of the discontinued ParamChem project.

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.

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.

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

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.

Calculates molecular descriptors and fingerprints.

A live platform for aggregating, curating, and distributing chemical reactions in the form of elementary radical steps to accelerate research in chemoinformatics and radical reaction modeling. This freely available journal article provides detailed information: https://pubs.acs.org/doi/10.1021/acs.jcim.3c01810

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

Uses AI to predict outcomes of chemical reactions for optimized synthesis methods, and to automatically generate chemical procedures for use in manual or automated lab operations. Some of their features have no cost.

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.