Top 9 Python computational-chemistry Projects

OpenChem

1 657 0.0 Python

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Project mention: Computational Chemistry Using PyTorch | news.ycombinator.com | 2023-07-22

cclib

3 309 9.7 Python

Parsers and algorithms for computational chemistry logfiles

Project mention: Easy way to get Cartesian coordinates from Gaussian output files? | /r/comp_chem | 2023-05-10

Try this python library https://cclib.github.io

WorkOS

workos.com sponsored

The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.
xyz2mol

1 235 1.5 Python

Converts an xyz file to an RDKit mol object
ScaffoldGraph

1 158 2.7 Python

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
ccinput

1 39 7.2 Python

Computational Chemistry Input Generator
pyar

1 19 3.3 Python

Python program for aggregation and reaction
octadist

0 15 4.6 Python

A tool for calculating distortion parameters in coordination complexes. (by OctaDist)
InfluxDB

www.influxdata.com sponsored

Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
VASP-MXenes

3 8 7.9 Python

Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."
molextract

1 7 2.5 Python

Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).