Molecular dynamics by NMR data analysis
Generation of molecular formulas by high-resolution MS and MS/MS data
Print Steam Tables; Plot diagrams and cycles from equations of state
Massively parallel software for quantum chemistry calculations
PySCeS is the Python Simulator of Cellular Systems
A fast and versatile molecular dynamics program
PYthon eXtension for Ab Initio Dynamics
A Python based command line math utility.
MolTPC provides a solution for fully automatic tautomer enumeration.
Command-line, PubChem PUG client, written in Python
Balance chemical reaction and compute material balance
Parallelized calculation of molecular similarities
An open-source quantum chemistry program package
nwbas2ecce converts nwchem basis set files to the ECCE format
Calculates frequencies/modes from an nwchem generated hessian
Isotopic pattern calculator in python 2.x
Statistical thermodynamics package