Virtual Screening software for Computational Drug Discovery
2D molecule editor
Processing and analysis of Small Angle X-ray Scattering (SAXS) data.
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
ShelXle is a Qt GUI for SHELXL
Molecular dynamics by NMR data analysis
- RetroScheme is used for molecule sketching and retrosynthesis
Software for molecular simulations and trajectory analysis
Program for the analysis of spectroscopic data, in particular EPR(ESR)
Generation of molecular formulas by high-resolution MS and MS/MS data
Time-dependent simulation of open and closed quantum systems
Differential Evolution Entirely Parallel Method
Program for molecular graphics
The BMRB library
Java science library.
Software for analysis of patch-clamp recordings and other wave data
Quantum dynamics of chain-like systems using tensor train formats