pypi.org "molecules" keyword
View the packages on the pypi.org package registry that are tagged with the "molecules" keyword.
chemiscope 0.8.6
Helpers to work with the chemiscope interactive structure/property explorer for materials and mol...26 versions - Latest release: 3 months ago - 2 dependent packages - 3 dependent repositories - 1.67 thousand downloads last month - 156 stars on GitHub - 2 maintainers
molscraper-tool 1.0.0
Chemical data extraction tool for researchers and chemists1 version - Latest release: about 2 months ago - 20 downloads last month - 1 maintainer
packmol-step 2025.9.6
A SEAMM plug-in for building periodic boxes of fluid using Packmol37 versions - Latest release: about 8 hours ago - 1 dependent repositories - 235 downloads last month - 1 maintainer
molecupy 1.1.0
A Python molecular modeller with PDB parsing.11 versions - Latest release: over 8 years ago - 1 dependent package - 2 dependent repositories - 210 downloads last month - 1 maintainer
rendermolecules 0.0.1
A way to render molecules in Blender1 version - Latest release: 4 months ago - 10 downloads last month - 1 maintainer
mol-ellipsize 1.0.2
Ellipsoid fitting over conformer ensembles for calculating size.3 versions - Latest release: about 4 years ago - 2 dependent repositories - 29 downloads last month - 16 stars on GitHub - 1 maintainer
mlip-arena 0.1.2
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond error-b...6 versions - Latest release: about 1 month ago - 176 downloads last month - 63 stars on GitHub - 1 maintainer
st-speckmol 0.0.6
Streamlit component for for Speck molecule visualization.7 versions - Latest release: almost 3 years ago - 1 dependent repositories - 281 downloads last month - 31 stars on GitHub - 1 maintainer
safe-mol 0.1.13
Implementation of the 'Gotta be SAFE: a new framework for molecular design' paper14 versions - Latest release: 9 months ago - 1.05 thousand downloads last month - 146 stars on GitHub - 2 maintainers
radient 2024.8.19
Turn unstructured data into vectors8 versions - Latest release: about 1 year ago - 16 downloads last month - 279 stars on GitHub - 1 maintainer
bmatrix 1.0.1
Package with tools for generating internal coordiantes and the corresponding B matrix for molecul...1 version - Latest release: about 4 years ago - 1 dependent repositories - 21 downloads last month - 2 stars on GitHub - 1 maintainer
molecule-benchmarks 0.1.13
A comprehensive benchmark suite for evaluating generative models for molecules14 versions - Latest release: 7 days ago - 56 downloads last month - 0 stars on GitHub - 1 maintainer
polyatomic-complexes 2.0.0
Representations of atomistic systems.8 versions - Latest release: 7 months ago - 115 downloads last month - 1 stars on GitHub - 1 maintainer
chemistry-adapters 0.0.2 💰
A language linker platform from SMILES to other stuff2 versions - Latest release: almost 4 years ago - 1 dependent repositories - 241 downloads last month - 3 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
equiformer-pytorch 0.5.4
Equiformer - SE3/E3 Graph Attention Transformer for Molecules and Proteins56 versions - Latest release: 10 months ago - 109 downloads last month - 231 stars on GitHub - 1 maintainer
pysiesta 0.2.0
Python wrapper for the DFT code SIESTA.3 versions - Latest release: about 10 years ago - 1 dependent repositories - 6 downloads last month - 1 maintainer
panthera 0.5.2
Package for calculating thermochemistry with anharmonic corrections1 version - Latest release: about 4 years ago - 1 dependent repositories - 13 downloads last month - 6 stars on GitHub - 1 maintainer
pymsym 0.3.4
libmsym python binding2 versions - Latest release: over 1 year ago - 214 downloads last month - 11 stars on GitHub - 1 maintainer
Top 2.1% on pypi.org
21 versions - Latest release: about 1 year ago - 14 dependent packages - 51 dependent repositories - 19.2 thousand downloads last month - 735 stars on GitHub - 1 maintainer
biopandas 0.5.1
Machine Learning Library Extensions21 versions - Latest release: about 1 year ago - 14 dependent packages - 51 dependent repositories - 19.2 thousand downloads last month - 735 stars on GitHub - 1 maintainer
global-chem-extensions 1.0.3 💰
Extensions for functionality for global chem138 versions - Latest release: about 3 years ago - 1 dependent package - 1 dependent repositories - 81 downloads last month - 2 stars on GitHub - 1 maintainer
nim-mmcif 0.0.14
mmCIF parser written in Nim with Python bindings6 versions - Latest release: 14 days ago - 1.06 thousand downloads last month - 3 stars on GitHub - 1 maintainer
pdbsearch 0.4.0 💰
A library for searching for PDB structures using the official APIs.4 versions - Latest release: about 3 years ago - 1 dependent repositories - 15 downloads last month - 2 stars on GitHub - 1 maintainer
molecules 0.0.3
Machine learning for molecular dynamics.4 versions - Latest release: almost 7 years ago - 2 dependent repositories - 32 downloads last month - 2 stars on GitHub - 1 maintainer
molpdf 1.0.2 💰
Convert SMILES to PDF 2D Skeletal Diagrams and back again.14 versions - Latest release: about 3 years ago - 1 dependent repositories - 16 downloads last month - 7 stars on GitHub - 1 maintainer
finalcif 153 💰
CIF file editor38 versions - Latest release: about 1 month ago - 245 downloads last month - 18 stars on GitHub - 1 maintainer
geom3d 0.0
Geometric Modeling on 3D Data1 version - Latest release: about 2 years ago - 27 downloads last month - 123 stars on GitHub - 1 maintainer
scaffoldgraphdg 1.1.8
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...7 versions - Latest release: over 2 years ago - 28 downloads last month - 183 stars on GitHub - 1 maintainer
scaffoldgraphnew 1.1.5
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...4 versions - Latest release: over 2 years ago - 5 downloads last month - 183 stars on GitHub - 1 maintainer
scaffoldgraph 1.1.2
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...8 versions - Latest release: about 4 years ago - 1 dependent repositories - 888 downloads last month - 183 stars on GitHub - 1 maintainer
scaffoldgraphreworked 1.1.2 removed
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...1 version - Latest release: over 2 years ago - 183 stars on GitHub
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
Top 5.8% on pypi.org
66 versions - Latest release: about 2 months ago - 1 dependent package - 15 dependent repositories - 1.47 thousand downloads last month - 214 stars on GitHub - 1 maintainer
radis 0.16.3 💰
A fast line-by-line code for high-resolution infrared molecular spectra66 versions - Latest release: about 2 months ago - 1 dependent package - 15 dependent repositories - 1.47 thousand downloads last month - 214 stars on GitHub - 1 maintainer
diatomic-py 2.0.2
A package for calculating rotational and hyperfine structure of singlet diatomic molecules.5 versions - Latest release: 6 months ago - 22 downloads last month - 11 stars on GitHub - 2 maintainers
molstruct 3.0.0
Convert chemical molecule data CSV files to structured data formats5 versions - Latest release: over 4 years ago - 1 dependent repositories - 35 downloads last month - 4 stars on GitHub - 1 maintainer
gotennet-pytorch 0.3.1
GotenNet in Pytorch29 versions - Latest release: 5 months ago - 194 downloads last month - 63 stars on GitHub - 1 maintainer
ipyatom 0.1.0
a package primarily for interfacing ase/pymatgen with ipyvolume/matplotlib2 versions - Latest release: over 7 years ago - 1 dependent repositories - 32 downloads last month - 0 stars on GitHub - 1 maintainer
molalignlib 1.0.3 removed
A library to align rigid molecules and clusters12 versions - Latest release: almost 2 years ago - 34 downloads last month - 7 stars on GitHub - 1 maintainer
better-moles-patent-finder 0.1.2
A tool designed to enhance patent discovery by leveraging MongoDB for efficient storage, querying...3 versions - Latest release: 7 months ago - 22 downloads last month - 0 stars on GitHub - 1 maintainer
asciimol 1.2.5
An ASCII molecule viewer.15 versions - Latest release: 7 months ago - 111 downloads last month - 384 stars on GitHub - 1 maintainer
structure-clustering 1.1.2
Python package to cluster molecular structures into groups of similar ones.3 versions - Latest release: 12 months ago - 217 downloads last month - 0 stars on GitHub - 1 maintainer
molecule-attention-transformer 0.0.4
Molecule Attention Transformer - Pytorch4 versions - Latest release: almost 5 years ago - 1 dependent repositories - 34 downloads last month - 59 stars on GitHub - 1 maintainer
read-structure-step 2025.8.6
A SEAMM plug-in to read common formats in computational chemistry42 versions - Latest release: about 1 month ago - 1 dependent repositories - 441 downloads last month - 0 stars on GitHub - 1 maintainer
kgcnn 4.0.2
General Base Layers for Graph Convolutions with Keras27 versions - Latest release: 8 months ago - 1 dependent package - 1 dependent repositories - 371 downloads last month - 102 stars on GitHub - 1 maintainer
Top 5.5% on pypi.org
31 versions - Latest release: almost 4 years ago - 1 dependent package - 7 dependent repositories - 1.77 thousand downloads last month - 106 stars on GitHub - 1 maintainer
atomium 1.0.11 💰
A molecular modeller and file parser.31 versions - Latest release: almost 4 years ago - 1 dependent package - 7 dependent repositories - 1.77 thousand downloads last month - 106 stars on GitHub - 1 maintainer
global-chem 1.10.0 💰
A General Public Dictionary of Common Chemical Names to their Molecular Definition153 versions - Latest release: 11 months ago - 1 dependent repositories - 257 downloads last month - 15 stars on GitHub - 2 maintainers
Top 4.2% on pypi.org
84 versions - Latest release: about 1 year ago - 16 dependent packages - 3 dependent repositories - 23.7 thousand downloads last month - 492 stars on GitHub - 2 maintainers
datamol 0.12.5
A python library to work with molecules. Built on top of RDKit.84 versions - Latest release: about 1 year ago - 16 dependent packages - 3 dependent repositories - 23.7 thousand downloads last month - 492 stars on GitHub - 2 maintainers
molscraper 1.0.1
Chemical data extraction tool for researchers and chemists2 versions - Latest release: about 2 months ago - 1 maintainer
moldoc 3.0.5 💰
Make better chemistry documentation!14 versions - Latest release: 10 months ago - 2 dependent packages - 1 dependent repositories - 603 downloads last month - 14 stars on GitHub - 1 maintainer
Top 5.4% on pypi.org
55 versions - Latest release: over 2 years ago - 1 maintainer
molalign 0.1.7 removed
Molecular alignment library55 versions - Latest release: over 2 years ago - 1 maintainer
Related Keywords
chemistry
23
cheminformatics
14
bioinformatics
9
rdkit
7
computational-chemistry
5
smiles
5
python
5
proteins
5
fragments
4
scaffolds
4
networkx
4
hiers
4
murcko
4
scaffold-networks
4
scaffold-trees
4
deep-learning
4
visualization
4
molecule
4
scaffold network
3
scaffold tree
3
structural-biology
3
artificial-intelligence
3
attention mechanism
3
transformers
3
artificial intelligence
3
drug-discovery
3
graphs
3
pdb
3
machine-learning
3
biochemistry
3
structural-bioinformatics
2
clusters
2
rmsd
2
MMCIF
2
PDB
2
crystallography
2
parser
2
geometry
2
SEAMM
2
structure
2
quantum
2
cif
2
organic
2
chemoinformatics
2
deep learning
2
symmetry
2
equivariance
2
scientific-computing
2
physics
2
data-extraction
2
materials
2
cas-numbers
2
pubchem
2
chemical-data
2
research
2
biology
2
chemical-properties
2
flowchart
2
molecular-modeling
2
plug-in
2
spectrum
1
closember
1
CSV
1
combustion
1
exoplanets
1
hitran
1
CLI
1
Molstruct
1
plasma
1
plasma-physics
1
singlet
1
hamiltonian
1
hyperfine
1
documentation
1
iupac
1
diatomic
1
sphinx-extension
1
infrared
1
spectra
1
radiation
1
nonequilibrium
1
spectroscopy
1
network
1
HITRAN
1
tree
1
hitemp
1
exomol
1
GEISA
1
NIST
1
Kurucz
1
scaffold
1
drug-design
1
MMTF
1
line-by-line
1
astrophysics
1
medicinal-chemistry
1
pymatgen
1
ipyvolume
1
atoms
1
visualisation
1