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OpenChemistry
avogadro

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

8K 628 220
aligfellow
xyzgraph

Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.

5K 18 3
mqcomplab
bblean

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

4K 116 13
QChASM
aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

3K 58 9
aligfellow
graphrc

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

3K 29 1
patonlab
goodvibes

A python program to compute corrections to thermochemical data from frequency calculations

2K 159 54
aligfellow
xyzrender

Publication-quality molecular graphics.

2K 521 45
Fedelau
complax

COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.

449 0 0
aligfellow
vib-analysis

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

338 29 1
maserasgroup-repo
pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

162 19 0
maserasgroup-repo
pyssianutils

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

147 4 0
matteoferla
fragment-elaboration-scripts

A collection of notebooks and scripts for the prediction of follow-up compounds in

61 11 1
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