pypi.org "molecular-simulation" keyword
View the packages on the pypi.org package registry that are tagged with the "molecular-simulation" keyword.
iodata 0.1.3
Python library for reading, writing, and converting computational chemistry file formats and gene...4 versions - Latest release: almost 8 years ago - 1 dependent repositories - 17 downloads last month - 138 stars on GitHub - 2 maintainers
qc-iodata 1.0.0a8
Python Input and Output Library for Quantum Chemistry8 versions - Latest release: 3 months ago - 2 dependent packages - 743 downloads last month - 138 stars on GitHub - 3 maintainers
solvation-analysis 0.4.1
A toolkit to analyze solvation structure in molecular dynamics trajectories.15 versions - Latest release: about 1 year ago - 1 dependent repositories - 2.55 thousand downloads last month - 54 stars on GitHub - 1 maintainer
physical-validation 1.0.5
Physical validation of molecular simulations14 versions - Latest release: almost 3 years ago - 1 dependent repositories - 130 downloads last month - 56 stars on GitHub - 1 maintainer
chemtools 0.9.2
Python tools for quantum chemical calculations3 versions - Latest release: almost 5 years ago - 1 dependent repositories - 73 downloads last month - 17 stars on GitHub - 1 maintainer
Top 1.7% on pypi.org
51 versions - Latest release: 6 months ago - 34 dependent packages - 47 dependent repositories - 88.8 thousand downloads last month - 1,316 stars on GitHub - 4 maintainers
mdanalysis 2.9.0
An object-oriented toolkit to analyze molecular dynamics trajectories.51 versions - Latest release: 6 months ago - 34 dependent packages - 47 dependent repositories - 88.8 thousand downloads last month - 1,316 stars on GitHub - 4 maintainers
Top 7.6% on pypi.org
29 versions - Latest release: almost 5 years ago - 21 dependent repositories - 318 downloads last month - 198 stars on GitHub - 2 maintainers
mbuild 0.10.9
mBuild: A hierarchical, component based molecule builder29 versions - Latest release: almost 5 years ago - 21 dependent repositories - 318 downloads last month - 198 stars on GitHub - 2 maintainers
obsv 1.0.4
ONIOM-based Strain Visualisation3 versions - Latest release: almost 2 years ago - 26 downloads last month - 509 stars on GitHub - 1 maintainer
fsv 1.0.11
Fragmentation-based Strain Visualisation14 versions - Latest release: almost 2 years ago - 143 downloads last month - 509 stars on GitHub - 1 maintainer
Top 6.0% on pypi.org
47 versions - Latest release: 6 months ago - 2 dependent repositories - 4.02 thousand downloads last month - 1,456 stars on GitHub - 5 maintainers
mdanalysistests 2.9.0
MDAnalysis testsuite47 versions - Latest release: 6 months ago - 2 dependent repositories - 4.02 thousand downloads last month - 1,456 stars on GitHub - 5 maintainers
Top 8.3% on pypi.org
20 versions - Latest release: about 5 years ago - 10 dependent repositories - 147 downloads last month - 133 stars on GitHub - 2 maintainers
foyer 0.7.6
Foyer: Atomtyping and forcefield applying.20 versions - Latest release: about 5 years ago - 10 dependent repositories - 147 downloads last month - 133 stars on GitHub - 2 maintainers
qmb 0.0.52
Quantum Manybody Problem9 versions - Latest release: 2 days ago - 111 downloads last month - 0 stars on GitHub - 1 maintainer
nlesc-flamingo 0.3.0
Compute and filter molecular properties1 version - Latest release: almost 4 years ago - 1 dependent repositories - 11 downloads last month - 1 stars on GitHub - 2 maintainers
Top 4.1% on pypi.org
21 versions - Latest release: almost 2 years ago - 3 dependent packages - 6 dependent repositories - 3.8 thousand downloads last month - 453 stars on GitHub - 4 maintainers
torchani 2.2.4
PyTorch implementation of ANI21 versions - Latest release: almost 2 years ago - 3 dependent packages - 6 dependent repositories - 3.8 thousand downloads last month - 453 stars on GitHub - 4 maintainers
deerpredict 0.2.2
A package for DEER and PRE predictions based on molecular dynamics ensembles. Can be installed wi...13 versions - Latest release: 5 months ago - 1 dependent repositories - 67 downloads last month - 8 stars on GitHub - 1 maintainer
molkitten 0.0.7
A molecule reading/writing and manipulation package.2 versions - Latest release: about 3 years ago - 1 dependent repositories - 7 downloads last month - 226 stars on GitHub - 2 maintainers
Top 5.7% on pypi.org
233 versions - Latest release: 3 months ago - 1 dependent package - 11 dependent repositories - 1.93 thousand downloads last month - 226 stars on GitHub - 2 maintainers
moleculekit 1.10.3
A molecule reading/writing and manipulation package.233 versions - Latest release: 3 months ago - 1 dependent package - 11 dependent repositories - 1.93 thousand downloads last month - 226 stars on GitHub - 2 maintainers
porefinder 0.0.3
PoreFinding package based on HOLE and MDAnalysis1 version - Latest release: over 1 year ago - 13 downloads last month - 17 stars on GitHub - 1 maintainer
tensormol 0.1
TensorFlow+Molecules = TensorMol1 version - Latest release: almost 8 years ago - 1 dependent repositories - 5 downloads last month - 275 stars on GitHub - 1 maintainer
Top 9.5% on pypi.org
16 versions - Latest release: over 5 years ago - 1 dependent package - 1 dependent repositories - 312 downloads last month - 191 stars on GitHub - 2 maintainers
westpa 0.0.3
WESTPA is a package for constructing and running stochastic simulations using the "weighted ensem...16 versions - Latest release: over 5 years ago - 1 dependent package - 1 dependent repositories - 312 downloads last month - 191 stars on GitHub - 2 maintainers
membrane-curvature 1.1.1
MDAnalysis tool to calculate membrane curvature from MD simulations.5 versions - Latest release: over 1 year ago - 1 dependent repositories - 105 downloads last month - 32 stars on GitHub - 2 maintainers
cgexplore 2025.2.5.1
A general tool set for working with coarse-grained stk models6 versions - Latest release: 7 months ago - 19 downloads last month - 1 stars on GitHub - 1 maintainer
rcbs.py 0.2.0
Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAn...7 versions - Latest release: over 2 years ago - 6 downloads last month - 3 stars on GitHub - 1 maintainer
hotpot-zzy 0.2.6
A python package designed to communicate among various chemical and materials calculational tools25 versions - Latest release: about 2 years ago - 251 downloads last month - 11 stars on GitHub - 1 maintainer
porefinding 0.0.3
PoreFinding package based on HOLE and MDAnalysis3 versions - Latest release: over 1 year ago - 13 downloads last month - 21 stars on GitHub - 1 maintainer
imd-cookie-cutter 1.0.2
A tool for removing atoms in IMD config files, just like a cookie cutter in higher dimensions.3 versions - Latest release: over 4 years ago - 1 dependent repositories - 10 downloads last month - 0 stars on GitHub - 1 maintainer
adaptivepele 1.7.4
Enhanced sampling of molecular simulations8 versions - Latest release: almost 2 years ago - 100 downloads last month - 14 stars on GitHub - 2 maintainers
poremapper 0.0.1
cavity shape and size mapping by growing a guest inside a host2 versions - Latest release: almost 4 years ago - 1 dependent repositories - 21 downloads last month - 8 stars on GitHub - 1 maintainer
nnmdkit 0.1.0
Automated generation of LAMMPS data and input files for polymer molecular dynamics simulations1 version - Latest release: almost 4 years ago - 1 dependent repositories - 14 downloads last month - 10 stars on GitHub - 1 maintainer
mchammer 1.0.4
Implementation of cheap Monte Carlo optimisation of bonds in molecules7 versions - Latest release: about 4 years ago - 3 dependent repositories - 921 downloads last month - 10 stars on GitHub - 1 maintainer
xdimer 1.0.6
Simulation of multi-molecular emission spectra dominated by intermolecular vibrations3 versions - Latest release: almost 3 years ago - 9 downloads last month - 0 stars on GitHub - 1 maintainer
mbgdml 0.1.1
Create, use, and analyze machine learning potentials within the many-body expansion framework5 versions - Latest release: about 2 years ago - 18 downloads last month - 10 stars on GitHub - 1 maintainer
turbomoleio 1.6.0
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsin...9 versions - Latest release: 12 months ago - 1 dependent package - 1 dependent repositories - 64 downloads last month - 18 stars on GitHub - 1 maintainer
Related Keywords
molecular-dynamics
16
python
12
quantum-chemistry
11
computational-chemistry
10
molecular-dynamics-simulation
10
chemistry
6
force-field
5
molecular-modeling
5
machine-learning
5
trajectory-analysis
4
biophysics
4
neural-network
4
quantum-mechanics
3
simulation
3
molecular-mechanics
3
deep-learning
3
mdanalysis
3
science
3
analysis
3
drug-discovery
2
molecule
2
proteins
2
ion-channel
2
cheminformatics
2
high-throughput
2
json-schema
2
molecular-electronic-structure
2
quantum-chemistry-packages
2
quantum-chemistry-programs
2
theoretical-chemistry
2
computational-physics
2
computational-biology
2
file-formats
2
file-format-library
2
file-format-converter
2
file-converter
2
file-conversion
2
data-parsing
2
input-output
2
qm-mm
1
molecular dynamics
1
MDAnalysis
1
simulations
1
biochemistry
1
rational-design
1
materials-informatics
1
materials-design
1
coarse-grained-model
1
tensorflow
1
monte-carlo
1
molecules
1
spectroscopy
1
optimization-algorithms
1
lammps-tool
1
lammps
1
SMILES
1
polymer
1
LAMMPS
1
porous-materials
1
cage
1
reinforcement-learning
1
monte-carlo-simulation
1
imd-cookie-cutter
1
imd
1
higher-dimensions
1
atoms
1
atom
1
cpp
1
qmmm
1
solvation
1
physical-validation
1
basis set
1
optimization
1
quantum chemistry
1
molecular physics
1
basis-set
1
gamessus
1
gaussian
1
molpro
1
mbuild
1
molecule-builder
1
mosdef
1
foyer
1
atom-typing
1
disseminating-forcefields
1
quantum
1
manybody
1
quantum-simulation
1
algorithms
1
wave-function
1
ground-state
1
ansatz
1
torch
1
pytorch
1
flamingo
1
insilico
1
nanomaterials
1
deer
1
epr
1
nmr-spectroscopy
1