Virtual Screening software for Computational Drug Discovery
2D molecule editor
Processing and analysis of Small Angle X-ray Scattering (SAXS) data.
ShelXle is a Qt GUI for SHELXL
Molecular dynamics by NMR data analysis
Software for molecular simulations and trajectory analysis
Time-dependent simulation of open and closed quantum systems
Differential Evolution Entirely Parallel Method
Program for molecular graphics
The BMRB library
Java science library.
Quantum dynamics of chain-like systems using tensor train formats
Large-scale Atomic/Molecular Massively Parallel Simulator
molecular editor and viewer
Toxicity prediction for chemical compounds
General purpose de novo molecular design software
An Open Source "product catalogue" that is customizable and versatile.