pypi.org "molecular modeling" keyword
hydrocluster 0.2.0
Cluster analysis of hydrophobic or charged regions of macromolecules. The program is based on the...2 versions - Latest release: almost 8 years ago - 1 dependent repositories - 17 downloads last month - 3 stars on GitHub - 1 maintainer
flashmd 0.2.9
Accelerated molecular dynamics with large-time-step predictions14 versions - Latest release: 6 months ago - 560 downloads last month - 2 maintainers
metatensor-learn 0.6.2
Building blocks for the atomistic machine learning models based on PyTorch and NumPy16 versions - Latest release: about 2 months ago - 1 dependent package - 7.72 thousand downloads last month - 110 stars on GitHub - 3 maintainers
metatensor-operations 0.5.0
Operations to manipulate metatensor data types18 versions - Latest release: 6 months ago - 2 dependent packages - 25.3 thousand downloads last month - 110 stars on GitHub - 3 maintainers
metatensor-torch 0.10.8
TorchScript bindings for metatensor50 versions - Latest release: 23 days ago - 1 dependent package - 1 dependent repositories - 35.3 thousand downloads last month - 110 stars on GitHub - 3 maintainers
Top 9.9% on pypi.org
36 versions - Latest release: about 1 month ago - 3 dependent packages - 1 dependent repositories - 37.4 thousand downloads last month - 110 stars on GitHub - 3 maintainers
metatensor-core 0.2.6
Python bindings for metatensor36 versions - Latest release: about 1 month ago - 3 dependent packages - 1 dependent repositories - 37.4 thousand downloads last month - 110 stars on GitHub - 3 maintainers
featomic 0.6.7
Computing representations for atomistic machine learning10 versions - Latest release: 4 months ago - 12.5 thousand downloads last month - 83 stars on GitHub - 2 maintainers
featomic-torch 0.7.6
TorchScript bindings to featomic12 versions - Latest release: about 1 month ago - 2.52 thousand downloads last month - 83 stars on GitHub - 2 maintainers
Top 4.6% on pypi.org
18 versions - Latest release: 5 months ago - 7 dependent packages - 11 dependent repositories - 2.2 thousand downloads last month - 95 stars on GitHub - 2 maintainers
plams 2026.104
Python Library for Automating Molecular Simulations18 versions - Latest release: 5 months ago - 7 dependent packages - 11 dependent repositories - 2.2 thousand downloads last month - 95 stars on GitHub - 2 maintainers
upet 0.3.1
A universal interatomic potential for advanced materials modeling12 versions - Latest release: about 1 month ago - 2.92 thousand downloads last month - 250 stars on GitHub - 3 maintainers
Top 5.0% on pypi.org
19 versions - Latest release: 2 months ago - 4 dependent packages - 6 dependent repositories - 64.7 thousand downloads last month - 389 stars on GitHub - 3 maintainers
meeko 0.8.0
Python package for preparing small molecule for docking19 versions - Latest release: 2 months ago - 4 dependent packages - 6 dependent repositories - 64.7 thousand downloads last month - 389 stars on GitHub - 3 maintainers
shapespyer 0.3.0
Python toolkit for generation and equilibration of complex soft matter systems7 versions - Latest release: 24 days ago - 14 downloads last month - 1 stars on gitlab.com - 1 maintainer
physical-basis 1.0.0
Physics-inspired basis functions for machine learning on atomic-scale systems.1 version - Latest release: about 2 years ago - 260 downloads last month - 1 maintainer
metatomic-torch 0.1.19
Interface between atomistic machine learning models and simulation tools24 versions - Latest release: about 1 month ago - 13.6 thousand downloads last month - 50 stars on GitHub - 2 maintainers
metatomic 0.1.0
Atomistic machine learning models you can use everywhere for everything2 versions - Latest release: over 1 year ago - 51 downloads last month - 50 stars on GitHub - 2 maintainers
metatomic-torchsim 0.1.7
TorchSim integration for metatomic models9 versions - Latest release: 2 months ago - 720 downloads last month - 50 stars on GitHub - 3 maintainers
metatomic-ase 0.1.4
ASE interface to use metatomic atomistic machine learning models7 versions - Latest release: 2 months ago - 13.4 thousand downloads last month - 50 stars on GitHub - 3 maintainers
metatrain 2026.4.1
Training and evaluating machine learning models for atomistic systems.22 versions - Latest release: about 1 month ago - 4.27 thousand downloads last month - 82 stars on GitHub - 3 maintainers
ringtail 2.3.4
Package for creating database from virtual screening files and performing filtering on results.11 versions - Latest release: 3 months ago - 168 downloads last month - 67 stars on GitHub - 3 maintainers
molprep 0.0.3
A Python package for streamlined preparation of protein structures and drug-like molecules for vi...7 versions - Latest release: 2 months ago - 82 downloads last month - 1 maintainer
pyvolgrid 0.2.0
Python package for estimating the total volume of overlapping spheres using a grid-based numerica...5 versions - Latest release: 11 months ago - 197 downloads last month - 0 stars on GitHub - 1 maintainer
ivybloom 0.8.0
Command-line interface for computational biology and drug discovery99 versions - Latest release: 11 months ago - 377 downloads last month - 1 maintainer
openwfn 0.11.0
Reproducible wavefunction post-processing with CLI, Python API, validation, and research exports19 versions - Latest release: about 1 month ago - 1.69 thousand downloads last month - 1 stars on GitHub - 1 maintainer
quantumtuna 0.11.2
A streamlined quantum chemistry program for atoms and diatomics.24 versions - Latest release: 2 months ago - 1.1 thousand downloads last month - 2 stars on GitHub - 1 maintainer
pet-mad 1.4.4
A universal interatomic potential for advanced materials modeling14 versions - Latest release: 11 months ago - 130 downloads last month - 0 stars on GitHub - 2 maintainers
cosolvkit 0.5.0
CosolvKit9 versions - Latest release: over 2 years ago - 14 downloads last month - 34 stars on GitHub - 2 maintainers
metatensor 0.2.0
Self-describing sparse tensor data format for atomistic machine learning and beyond4 versions - Latest release: almost 3 years ago - 2 dependent repositories - 1.18 thousand downloads last month - 49 stars on GitHub - 4 maintainers
Related Keywords
machine learning
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atomistic representations
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chemistry
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molecular dynamics
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docking
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