applications/science/chemistry

Software for biomolecular electrostatics and solvation calculations

One of the fastest and most widely used open-source docking engines

Molecule editor and visualizer

D-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module

Periodic table on the command line

Quantum chemistry program for large-scale self-consistent field calculations

Scanning probe microscopy data visualization and analysis

Java 3D viewer for chemical structures

Chemical modelling, analysis and structure drawing program

Display and manipulate molecular structures

Semiempirical quantum chemistry

Open Source High-Performance Computational Chemistry

Real-space time dependent density-functional theory code

Advanced quantum chemistry software package

A Python-enhanced molecular graphics tool

One of the fastest and most widely used open-source docking engines

One of the fastest and most widely used open-source docking engines

Electronic-structure calculations and materials modeling at the nanoscale

Electronic-structure calculations and materials modeling at the nanoscale

First-principles materials simulation code using DFT

First-principles materials simulation code using DFT

Graphical user interface for GAMESS-US