Predicting Organic Reactions using Neural Networks.
Generating cells for electronic structure calculations from CIF files
Collaborative Computing Project for NMR (CCPN)
NMR relaxation dispersion spectroscopy analysis software
Calculator for making solutions
An intuitive molecular editor and visualization tool
PYthon eXtension for Ab Initio Dynamics
Dynamics of quantum systems, controlled by external fields
Analyze molecular simulation data
Diffraction related calculations in Fortran 2003
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
Open-Source Cheminformatics and Machine Learning
Molecular dynamics with aqueous-organic solvent mixtures
A Python based command line math utility.
BINANA (BINding ANAlyzer) is a python-implemented algorithm for analyz
A computational chemistry monitoring, parsing and plotting application
Create lipid-bilayer models of arbitrary geometry.
Fluorescence and absorption spectroscopy made easy
Metabolite identification via machine learning.