Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "molecular-modeling" keyword
pylipid 1.5.14
PyLipID - A Python Library For Lipid Interaction Analysis53 versions - Latest release: almost 3 years ago - 2 dependent repositories - 285 downloads last month - 57 stars on GitHub - 1 maintainer
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: 3 months ago - 48 downloads last month - 5 stars on GitHub - 1 maintainer
ase-extension 0.3.0
An extension library to the Atomic Simulation Environment (ASE) package, written in Python and Rust4 versions - Latest release: about 1 year ago - 291 downloads last month - 0 stars on GitHub - 1 maintainer
Top 5.7% on pypi.org
197 versions - Latest release: about 1 month ago - 1 dependent package - 11 dependent repositories - 1.22 thousand downloads last month - 192 stars on GitHub - 2 maintainers
moleculekit 1.8.32
A molecule reading/writing and manipulation package.197 versions - Latest release: about 1 month ago - 1 dependent package - 11 dependent repositories - 1.22 thousand downloads last month - 192 stars on GitHub - 2 maintainers
faltwerk 0.2.36
Spatial analysis of protein structures4 versions - Latest release: almost 2 years ago - 53 downloads last month - 765 stars on GitHub - 1 maintainer
Top 1.6% on pypi.org
29 versions - Latest release: 3 months ago - 17 dependent packages - 30 dependent repositories - 96.8 thousand downloads last month - 765 stars on GitHub - 1 maintainer
py3dmol 2.1.0
An IPython interface for embedding 3Dmol.js views in Jupyter notebooks29 versions - Latest release: 3 months ago - 17 dependent packages - 30 dependent repositories - 96.8 thousand downloads last month - 765 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
114 versions - Latest release: 2 months ago - 8 dependent packages - 5 dependent repositories - 1.36 thousand downloads last month - 237 stars on GitHub - 2 maintainers
stk 2024.3.28.0 💰
A Python library which allows construction and manipulation of complex molecules, as well as auto...114 versions - Latest release: 2 months ago - 8 dependent packages - 5 dependent repositories - 1.36 thousand downloads last month - 237 stars on GitHub - 2 maintainers
turbomoleio 1.5.0
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsin...8 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 83 downloads last month - 16 stars on GitHub - 1 maintainer
biobuild 3.10.11
A fragment-based molecular assembly toolkit for python.1 version - Latest release: 9 months ago - 1 dependent package - 40 downloads last month - 1 stars on GitHub - 1 maintainer
kmcos 1.1.0
kMC modeling on steroids38 versions - Latest release: over 1 year ago - 1 dependent repositories - 85 downloads last month - 16 stars on GitHub - 2 maintainers
ani1datatools 0.0.3
package used to access the ANI-1 data set3 versions - Latest release: about 2 years ago - 1 dependent repositories - 37 downloads last month - 93 stars on GitHub - 1 maintainer
Top 4.7% on pypi.org
45 versions - Latest release: over 1 year ago - 7 dependent packages - 9 dependent repositories - 536 downloads last month - 304 stars on GitHub - 2 maintainers
pyemma 2.5.12
PyEMMA: Emma's Markov Model Algorithms45 versions - Latest release: over 1 year ago - 7 dependent packages - 9 dependent repositories - 536 downloads last month - 304 stars on GitHub - 2 maintainers
signaturizer3d 0.1.8
Infer the bioactivity of molecules using models trained on molecular 3D structures.3 versions - Latest release: 3 months ago - 31 downloads last month - 522 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 1 year ago - 36 downloads last month - 3 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: about 1 year ago - 42 downloads last month - 31 stars on GitHub - 1 maintainer
Top 9.4% on pypi.org
8 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 290 downloads last month - 798 stars on GitHub - 1 maintainer
molecularnodes 4.0.12
Toolbox for molecular animations with Blender and Geometry Nodes.8 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 290 downloads last month - 798 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 3 years ago - 1 dependent repositories - 199 downloads last month - 37 stars on GitHub - 1 maintainer
chorus 0.9.0
Simple chemical structure modeling toolkit6 versions - Latest release: almost 6 years ago - 2 dependent repositories - 80 downloads last month - 5 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: over 3 years ago - 1 dependent repositories - 18 downloads last month - 4 stars on GitHub - 1 maintainer
gninatorch 0.0.2
PyTorch implementation of GNINA scoring function2 versions - Latest release: almost 2 years ago - 1 dependent repositories - 36 downloads last month - 556 stars on GitHub - 1 maintainer
libarvo 0.1.2
Python library for arvo2 versions - Latest release: over 1 year ago - 94 downloads last month - 5 stars on GitHub - 1 maintainer
stko 0.0.40
A collection of molecular optimisers and property calculators for use with stk.13 versions - Latest release: about 2 years ago - 2 dependent packages - 1 dependent repositories - 755 downloads last month - 19 stars on GitHub - 2 maintainers
loco-hd 0.1.4
Implementation of the LoCoHD metric for quantitative protein structure and substructure comparison4 versions - Latest release: 4 months ago - 52 downloads last month - 0 stars on GitHub - 1 maintainer
poremapper 0.0.1
cavity shape and size mapping by growing a guest inside a host2 versions - Latest release: over 2 years ago - 1 dependent repositories - 26 downloads last month - 7 stars on GitHub - 1 maintainer
molkitten 0.0.7
A molecule reading/writing and manipulation package.2 versions - Latest release: almost 2 years ago - 1 dependent repositories - 6 downloads last month - 192 stars on GitHub - 2 maintainers
Related Keywords
cheminformatics
9
computational-chemistry
8
chemistry
5
molecular-simulation
5
drug-discovery
4
machine-learning
4
molecule
4
molecular-structures
3
proteins
3
structural-biology
3
python
3
molecular-dynamics
3
bioinformatics
2
protein
2
molecular-graphics
2
computational-biology
2
molecular-dynamics-simulation
2
quantum-chemistry
2
biochemistry
2
protein-data-bank
1
pdb
1
geometry-nodes
1
protein-structure
1
protein-visualization
1
sciart
1
visualisation
1
gromacs
1
coarse-grain
1
blender-addon
1
blender
1
virtual-screening
1
molecular-design
1
genetic-algorithm
1
de-novo-design
1
combinatorial
1
qmmm
1
qm-mm
1
molecular dynamics
1
MDAnalysis
1
lattice-monte-carlo
1
porous-materials
1
high-throughput
1
cage
1
metrics
1
structure-optimization
1
material-design
1
cheminformatics-and-compchem
1
molecular-features
1
convolutional-neural-networks
1
molecular-descriptor
1
maximum-common-subgraph
1
graph-algorithms
1
molecule-modeling
1
swarm-cg
1
optimization-tools
1
coarse-graining
1
coarse-grained
1
cg-model
1
bonded-terms
1
bonded-parameters
1
force field
1
optimization
1
molecular model
1
lattice-kinetic-monte-carlo
1
kinetic-monte-carlo
1
chemical-kinetics
1
molecular-biology
1
reactions
1
molecular-evolution
1
materials-screening
1
materials-science
1
materials-discoveries
1
materials-design
1
computational-science
1
visualization
1
rust
1
ase
1
pdb-files
1
lipid-interactions
1
koff
1
binding-sites
1
binding site
1
network community
1
simulation tools
1
simulations
1
pretraining
1
pre-trained-model
1
deep-learning
1
umbrella-sampling
1
time-series
1
tica
1
mbar
1
markov-state-model
1
markov-model
1
kinetic-modeling
1
hmm
1
hidden-markov-model
1
bayesian-methods
1
analysis
1
Algorithms
1