Skip to main content
This is a pre-production deployment of Warehouse. Changes made here affect the production instance of PyPI (
Help us improve Python packaging - Donate today!

270 projects.

Filter Topic :: Scientific/Engineering :: Chemistry Close
Add Filter

abipy 0.2.0

Python package to automate ABINIT calculations and analyze the results.

access2theMatrix 0.3.0

Scienta Omicron (NanoScience) (NanoTechnology) MATRIX Control System result file accessing tool


aceto 0.0.5

Accelerated Charge and Energy Transfer Objects

AChemKit 0.3.0

An Artificial Chemistry Tookit

APS_BlueSky_tools 0.0.17

Various Python tools for use with BlueSky at the APS

aseqe 0.3.1

Python API for the Quantum Espresso software

Aston 0.7a0

Mass/UV Spectral Analysis Program

atomic-hpc 0.2.1

A package for running multiple executable scripts on both local and remote hosts, configured using a modern standard YAML

atomium 0.8.0

A molecular modeller and file parser.

bapt 1.0.0

Band alignment plotting tool

bce 4.7.9645

A chemical equation balancer.

bhmm 0.6.1

BHMM: A toolkit for Bayesian hidden Markov model analysis of single-molecule trajectories.

BioMine 0.9.2

Bioinformatics data-mining

blender-chemicals 0.2.1

Imports chemicals into blender with open babel.

bumps 0.7.6

Data fitting with bayesian uncertainty analysis

calibrate 0.10.0

Interpolate using a calibration curve

cbmpy 0.7.19

CBMPy ( is a platform for constraint based modelling and analysis. CBMPy implements popular analyses such as FBA, FVA, element/charge balancing, network analysis and model editing as well as advanced methods developed specifically for the ecosystem modelling.

cclib 1.5.2

cclib: parsers and algorithms for computational chemistry

CGRtools 2.6.10

CGR tools

Previous 1 2 3 ... 14 Next

Supported By

WebFaction WebFaction Technical Writing Elastic Elastic Search Pingdom Pingdom Monitoring Dyn Dyn DNS Sentry Sentry Error Logging CloudAMQP CloudAMQP RabbitMQ Heroku Heroku PaaS Kabu Creative Kabu Creative UX & Design Fastly Fastly CDN DigiCert DigiCert EV Certificate Rackspace Rackspace Cloud Servers DreamHost DreamHost Log Hosting