Packages
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PubChemPy
PubChemPy is a Python wrapper around the…
permissive · aging · 5.4M/mo
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simsimd
SimSIMD provides SIMD-optimized kernels for…
permissive · active · 3.8M/mo
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vtk
VTK is a 3D graphics, image processing, and…
permissive · active · 3.1M/mo
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measurement
Provides unit-aware measurement objects for…
permissive · dormant · 1.1M/mo
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gemmi
Gemmi is a C++ library with Python bindings for…
copyleft · active · 1.1M/mo
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pymatgen
Pymatgen provides Python classes and analysis…
permissive · active · 929.4K/mo
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planarity
Tests whether a graph is planar, computes…
permissive · active · 709.6K/mo
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pymatgen-core
pymatgen-core provides core data structures and…
permissive · active · 701.9K/mo
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pymatgen-io-validation
Validates VASP electronic structure calculation…
permissive · active · 669.9K/mo
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seekpath
SeeK-path generates optimal k-point band paths…
permissive · active · 626.1K/mo
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janaf
Searches and parses NIST-JANAF thermochemical…
permissive · active · 531.8K/mo
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iapws
Calculates thermodynamic and transport…
copyleft · active · 517.1K/mo
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numkong
NumKong provides mixed-precision linear algebra…
permissive · active · 496.0K/mo
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propka
PROPKA predicts pKa values of ionizable groups…
copyleft · dormant · 436.8K/mo
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chemicals
Retrieves and calculates chemical properties…
permissive · active · 434.0K/mo
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pdb2pqr
PDB2PQR prepares protein structures from PDB…
permissive · active · 430.2K/mo
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mmcif-pdbx
Provides a pure Python interface to read,…
permissive · active · 429.4K/mo
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py3Dmol
Embeds an interactive 3D molecular viewer in…
permissive · active · 427.3K/mo
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thermo
Thermo calculates temperature and…
permissive · active · 422.0K/mo
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alchemlyb
alchemlyb parses molecular dynamics simulation…
permissive · active · 392.9K/mo
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vesin
Vesin computes neighbor lists for atomistic…
permissive · active · 351.7K/mo
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pyteomics
Pyteomics provides Python tools for proteomics…
permissive · active · 286.4K/mo
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vesin-torch
Computes neighbor lists for atomistic systems…
permissive · active · 263.6K/mo
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MDAnalysis
MDAnalysis reads and analyzes molecular…
copyleft · active · 256.7K/mo
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cantera
Cantera is a suite of tools for chemical…
permissive · active · 239.7K/mo
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pdbeccdutils
Parse and process small molecule definitions…
permissive · active · 238.7K/mo
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mendeleev
Provides a Python API to query properties of…
permissive · active · 231.4K/mo
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mdtraj
MDTraj reads, writes, and analyzes molecular…
copyleft · active · 221.1K/mo
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openfermion
OpenFermion compiles and analyzes quantum…
permissive · active · 210.2K/mo
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pymzml
pymzml parses mzML mass spectrometry data files…
permissive · active · 166.3K/mo
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periodictable
Provides a periodic table of the elements with…
permissive · active · 166.2K/mo
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qiskit-connector
Automates IBM Quantum backend connection,…
permissive · aging · 160.2K/mo
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chgnet
CHGNet is a pretrained graph neural network…
permissive · active · 143.0K/mo
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pybaselines
Provides 50+ baseline correction algorithms for…
permissive · active · 128.7K/mo
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custodian
Custodian is a just-in-time job management…
permissive · active · 123.3K/mo
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openbabel-wheel
Provides prebuilt Python wheels for OpenBabel,…
copyleft · active · 113.0K/mo
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ViennaRNA
ViennaRNA provides Python bindings to a C…
unclear · active · 109.3K/mo
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fabio
FabIO reads and writes 2D X-ray detector images…
permissive · active · 96.1K/mo
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MultiPyVu
MultiPyVu provides Python control over Quantum…
permissive · aging · 91.9K/mo
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epam-indigo
Indigo is a universal cheminformatics library…
permissive · active · 80.1K/mo
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prolif
ProLIF generates interaction fingerprints from…
permissive · active · 77.3K/mo