pypi.org "molecular-modeling" keyword
View the packages on the pypi.org package registry that are tagged with the "molecular-modeling" keyword.
project-raccoon 1.1.0
ProjectRaccoon is a Python tool designed for the generation of PDB (Protein Data Bank) files for ...3 versions - Latest release: over 1 year ago - 19 downloads last month - 6 stars on GitHub - 1 maintainer
xyz2graph 3.5.0
Package for reading of .xyz files and constructing of molecular graphs from atomic coordinates.17 versions - Latest release: 6 months ago - 156 downloads last month - 86 stars on GitHub - 1 maintainer
Top 1.6% on pypi.org
38 versions - Latest release: about 1 month ago - 17 dependent packages - 30 dependent repositories - 254 thousand downloads last month - 853 stars on GitHub - 1 maintainer
py3dmol 2.5.2
An IPython interface for embedding 3Dmol.js views in Jupyter notebooks38 versions - Latest release: about 1 month ago - 17 dependent packages - 30 dependent repositories - 254 thousand downloads last month - 853 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: 2 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: 2 months ago - 1 dependent package - 11 dependent repositories - 1.93 thousand downloads last month - 226 stars on GitHub - 2 maintainers
shepherd-score 1.1.3
3D scoring functions used for evaluation of ShEPhERD6 versions - Latest release: 3 days ago - 325 downloads last month - 1 maintainer
Top 6.2% on pypi.org
118 versions - Latest release: about 2 months ago - 8 dependent packages - 5 dependent repositories - 3.51 thousand downloads last month - 267 stars on GitHub - 2 maintainers
stk 2025.7.17.0 💰
A Python library which allows construction and manipulation of complex molecules, as well as auto...118 versions - Latest release: about 2 months ago - 8 dependent packages - 5 dependent repositories - 3.51 thousand downloads last month - 267 stars on GitHub - 2 maintainers
kmcos 1.1.0
kMC modeling on steroids38 versions - Latest release: over 2 years ago - 1 dependent repositories - 62 downloads last month - 23 stars on GitHub - 2 maintainers
Top 5.0% on pypi.org
17 versions - Latest release: 10 months ago - 4 dependent packages - 6 dependent repositories - 11.9 thousand downloads last month - 273 stars on GitHub - 3 maintainers
meeko 0.6.1
Python package for preparing small molecule for docking17 versions - Latest release: 10 months ago - 4 dependent packages - 6 dependent repositories - 11.9 thousand downloads last month - 273 stars on GitHub - 3 maintainers
gninatorch 0.0.2
PyTorch implementation of GNINA scoring function2 versions - Latest release: about 3 years ago - 1 dependent repositories - 95 downloads last month - 704 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
15 versions - Latest release: 4 months ago - 1 dependent package - 1 dependent repositories - 104 downloads last month - 1,066 stars on GitHub - 1 maintainer
molecularnodes 4.4.3
Toolbox for molecular animations with Blender and Geometry Nodes.15 versions - Latest release: 4 months ago - 1 dependent package - 1 dependent repositories - 104 downloads last month - 1,066 stars on GitHub - 1 maintainer
faltwerk 0.2.36
Spatial analysis of protein structures4 versions - Latest release: about 3 years ago - 35 downloads last month - 853 stars on GitHub - 1 maintainer
dok2any 0.1.0
Convert DOK files to various chemical structure formats using Open Babel.7 versions - Latest release: about 1 year ago - 21 downloads last month - 1 stars on GitHub - 1 maintainer
openqp 1.1
Python bindings for the Open Quantum Platform (Fortran core + Python wrapper)1 version - Latest release: 2 months ago - 27 downloads last month - 38 stars on GitHub - 1 maintainer
libarvo 0.1.2
Python library for arvo2 versions - Latest release: almost 3 years ago - 71 downloads last month - 7 stars on GitHub - 1 maintainer
chorus 0.9.0
Simple chemical structure modeling toolkit6 versions - Latest release: about 7 years ago - 2 dependent repositories - 41 downloads last month - 5 stars on GitHub - 1 maintainer
dnptools 0.0.4
Python utilities for working with DENOPTIM (https://github.com/denoptim-project/DENOPTIM)4 versions - Latest release: over 2 years ago - 18 downloads last month - 37 stars on GitHub - 1 maintainer
ase-extension 0.5.0
Extension functionalities for ASE (Atomic Simulation Environment)6 versions - Latest release: 4 months ago - 1.13 thousand downloads last month - 0 stars on GitHub - 1 maintainer
jtnnencoder 0.1
An Easy to install version of the jtnn encoder for generation of latent molecule features.1 version - Latest release: almost 5 years ago - 1 dependent repositories - 10 downloads last month - 4 stars on GitHub - 1 maintainer
bayesianflow-for-chem 1.4.3
Bayesian flow network framework for Chemistry12 versions - Latest release: 16 days ago - 118 downloads last month - 25 stars on GitHub - 1 maintainer
swarm-cg 1.2.5
Tools for automatic parametrization of bonded terms in coarse-grained molecular models, with resp...24 versions - Latest release: over 4 years ago - 1 dependent repositories - 201 downloads last month - 45 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
ani1datatools 0.0.3
package used to access the ANI-1 data set3 versions - Latest release: over 3 years ago - 1 dependent repositories - 28 downloads last month - 98 stars on GitHub - 1 maintainer
loco-hd 0.1.4
Implementation of the LoCoHD metric for quantitative protein structure and substructure comparison4 versions - Latest release: over 1 year ago - 36 downloads last month - 13 stars on GitHub - 1 maintainer
buildamol 1.2.10
A fragment-based molecular assembly toolkit for python.7 versions - Latest release: about 1 month ago - 124 downloads last month - 38 stars on GitHub - 1 maintainer
biobuild 3.10.11
A fragment-based molecular assembly toolkit for python.1 version - Latest release: about 2 years ago - 1 dependent package - 3 downloads last month - 38 stars on GitHub - 1 maintainer
pymolar 0.8.2
python bindings for molar3 versions - Latest release: 6 months ago - 9 downloads last month - 34 stars on GitHub - 1 maintainer
molactivity 1.0.5
Molecular activity prediction using transformer neural networks with 5 operational modes2 versions - Latest release: 3 months ago - 0 stars on GitHub - 1 maintainer
Top 4.7% on pypi.org
45 versions - Latest release: almost 3 years ago - 7 dependent packages - 9 dependent repositories - 752 downloads last month - 327 stars on GitHub - 2 maintainers
pyemma 2.5.12
PyEMMA: Emma's Markov Model Algorithms45 versions - Latest release: almost 3 years ago - 7 dependent packages - 9 dependent repositories - 752 downloads last month - 327 stars on GitHub - 2 maintainers
unimol-tools 0.1.4
unimol_tools is a Python package for property prediction with Uni-Mol in molecule, materials and ...13 versions - Latest release: 3 months ago - 987 downloads last month - 638 stars on GitHub - 1 maintainer
multiscale-run 0.8.2
MultiscaleRun is a Python package to run brain cells simulation at different scales. It orchestra...1 version - Latest release: about 1 year ago - 18 downloads last month - 1 stars on GitHub - 3 maintainers
pylipid 1.5.14
PyLipID - A Python Library For Lipid Interaction Analysis53 versions - Latest release: about 4 years ago - 2 dependent repositories - 139 downloads last month - 58 stars on GitHub - 1 maintainer
bbprepared 2024.12.15.2
Prepare your building blocks for stk construction and analysis11 versions - Latest release: 9 months ago - 74 downloads last month - 4 stars on GitHub - 1 maintainer
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
signaturizer3d 0.1.8
Infer the bioactivity of molecules using models trained on molecular 3D structures.3 versions - Latest release: over 1 year ago - 71 downloads last month - 841 stars on GitHub - 1 maintainer
stko 0.0.40
A collection of molecular optimisers and property calculators for use with stk.22 versions - Latest release: over 3 years ago - 2 dependent packages - 1 dependent repositories - 717 downloads last month - 24 stars on GitHub - 2 maintainers
glycosylator 5.6.3
A Python framework for the rapid modeling of glycans2 versions - Latest release: about 1 year ago - 54 downloads last month - 15 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
cheminformatics
12
chemistry
10
computational-chemistry
9
drug-discovery
7
molecular-dynamics
6
bioinformatics
6
machine-learning
6
molecular-simulation
5
molecule
5
python
4
deep-learning
3
molecular-structures
3
proteins
3
molecular-graphics
3
molecular-dynamics-simulation
3
biochemistry
2
structural-biology
2
structural-bioinformatics
2
molecules
2
visualization
2
pre-trained-model
2
pretraining
2
quantum-chemistry
2
transformer
2
computational-biology
2
protein
2
cg-model
1
bonded-terms
1
generative-model
1
MD
1
science
1
trajectory
1
modeling
1
trajectory-analysis
1
bonded-parameters
1
force field
1
molecular-activity
1
neural-networks
1
natural-products
1
SMILES
1
bayesian-flow-networks
1
optimization
1
metrics
1
opendata
1
qmmm
1
qm-mm
1
molecular dynamics
1
coarse-grained
1
MDAnalysis
1
simulations
1
swarm-cg
1
optimization-tools
1
coarse-graining
1
molecular model
1
qsar
1
qspr
1
coarse-grain
1
gromacs
1
umbrella-sampling
1
hpc
1
neuroscience
1
simulation-framework
1
supercomputing
1
simulation tools
1
network community
1
binding site
1
binding-sites
1
koff
1
lipid-interactions
1
cage
1
high-throughput
1
porous-materials
1
cheminformatics-and-compchem
1
material-design
1
structure-optimization
1
glycobiology
1
glycoinformatics
1
pharmaceutical
1
chemical-analysis
1
molecular-descriptors
1
QSAR
1
drug-development
1
Markov
1
State
1
Model
1
Algorithms
1
analysis
1
bayesian-methods
1
hidden-markov-model
1
hmm
1
kinetic-modeling
1
markov-model
1
markov-state-model
1
mbar
1
tica
1
time-series
1
materials-science
1
materials-screening
1
molecular-evolution
1
reactions
1