Python package to automate ABINIT calculations and analyze the results.
Scienta Omicron (NanoScience) (NanoTechnology) MATRIX Control System result file accessing tool
Accelerated Charge and Energy Transfer Objects
An Artificial Chemistry Tookit
Python API for the Quantum Espresso software
Mass/UV Spectral Analysis Program
A package for running multiple executable scripts on both local and remote hosts, configured using a modern standard YAML
A molecular modeller and file parser.
A chemical equation balancer.
BHMM: A toolkit for Bayesian hidden Markov model analysis of single-molecule trajectories.
Imports chemicals into blender with open babel.
Data fitting with bayesian uncertainty analysis
Interpolate using a calibration curve
cclib: parsers and algorithms for computational chemistry
Python package generating compound co-occurance matrix for all assays from given document
RDKit in the Bottle on Tornado
Python package providing chembl webservices API.