A software package for processing and analyzing chemical trajectories
...Theory Comput. 13 (2017), 3955-3960
M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355
Check the Wiki for bug reports and fixes.
Open-source Python software library and GUI desktop environment for direct bioinformatic analysis of mass-spectrometry data through powerful scripting tools and interfaces to many machine data formats, database search engines, and peptide data formats.
For a copy of the source code, check out our Github repositories:
mzDesktop: https://github.com/MaxAlex/mzDesktop
multiplierz: https://github.com/MaxAlex/multiplierz
Stochastic simulator for signaling pathways occuring in biological cells. Handles reaction-diffusion processes in 3D tetrahedral meshes.
Please check our new repository: https://github.com/CNS-OIST/STEPS
Balance chemical reaction and compute material balance
This Python program is used to balance a chemical reaction and to compute the material balance.
Furthermore, it's able to check molecules and to write the condensed strutural formula from the name of an organic molecule. (Those both functionalities are still limited.)
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