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mdanalysis
mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

692K 2K 830
Acellera
moleculekit

MoleculeKit: Your favorite molecule manipulation kit

28K 236 39
shirtsgroup
physical-validation

Physical validation of molecular simulations

10K 64 21
aiqm
torchani

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

8K 543 137
mdanalysis
mdanalysistests

MDAnalysis is a Python library to analyze molecular dynamics simulations.

5K 2K 830
andrewtarzia
spindry

Low-cost host-guest conformer generation

5K 1 0
andrewtarzia
mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

5K 12 1
h-brough
quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

4K 2 0
mosdef-hub
mbuild

A hierarchical, component based molecule builder

3K 214 80
westpa
westpa

WESTPA is a package for constructing and running stochastic simulations using the "weighted ensemble" approach of Huber and Kim (1996).

3K 214 61
mosdef-hub
foyer

A package for atom-typing as well as applying and disseminating forcefields

3K 141 79
theochem
qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

3K 162 55
Zhang-Zhiyuan-zzy
hotpot-zzy

A python package designed to communicate among various chemical and materials calculational tools

2K 15 1
KULL-Centre
deerpredict

Software for the prediction of DEER and PRE data from conformational ensembles.

1K 14 4
AdaptivePELE
adaptivepele

Enhanced sampling of molecular simulations

622 16 15
theochem
iodata

Python Input and Output Library for Quantum Chemistry.

402 162 55
dynamicsUAB
rcbs-py

RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations.

328 3 0
andrewtarzia
cgexplore

No description available

270 1 1
keithgroup
mbgdml

Create, use, and analyze machine learning potentials within the many-body expansion framework

230 10 1
bliepp
imd-cookie-cutter

A tool for removing atoms in IMD config files, just like a cookie cutter in higher dimensions

230 0 0
andrewtarzia
poremapper

cavity shape and size mapping by growing a guest inside a host

193 9 1
HammerSeb
xdimer

Simulation of multi-molecular emission spectra dominated by intermolecular vibrations

192 0 0
lmmentel
chemtools

Python tools for quantum chemical calculations

174 21 8
nlesc-nano
nlesc-flamingo

Compute and filter molecular properties

58 1 1
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