Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "chemistry" keyword
moldesign 0.7.3
The Molecular Design Toolkit: Dead-simple chemical simulation, visualization, and cloud computing...11 versions - Latest release: over 7 years ago - 1 dependent repositories - 74 downloads last month - 163 stars on GitHub - 4 maintainers
pybacting 0.2.13 💰
A python wrapper around Bacting19 versions - Latest release: about 7 hours ago - 1 dependent repositories - 132 downloads last month - 8 stars on GitHub - 1 maintainer
Top 7.1% on pypi.org
70 versions - Latest release: over 3 years ago - 5 dependent repositories - 1.11 thousand downloads last month - 109 stars on GitHub - 5 maintainers
beep 2020.9.29
beep is a python package supporting Battery Estimation and Early Prediction of battery cycle life.70 versions - Latest release: over 3 years ago - 5 dependent repositories - 1.11 thousand downloads last month - 109 stars on GitHub - 5 maintainers
opem 1.4 💰
Open Source PEM Cell Simulation Tool14 versions - Latest release: about 2 months ago - 1 dependent repositories - 349 downloads last month - 185 stars on GitHub - 2 maintainers
py-smps 2.0.0
A simple python library to import and visualize data from particle sizing instruments.9 versions - Latest release: about 2 years ago - 1 dependent repositories - 319 downloads last month - 28 stars on GitHub - 1 maintainer
cbsyst 0.4.9
Tools for calculating ocean C and B chemistry.18 versions - Latest release: 2 months ago - 1 dependent repositories - 237 downloads last month - 25 stars on GitHub - 1 maintainer
gopem 0.8 💰
GOPEM is a graphical user interface of OPEM4 versions - Latest release: about 2 months ago - 1 dependent repositories - 52 downloads last month - 31 stars on GitHub - 2 maintainers
pyco2sys 1.8.3
PyCO2SYS: marine carbonate system calculations in Python23 versions - Latest release: 3 months ago - 1 dependent repositories - 689 downloads last month - 45 stars on GitHub - 2 maintainers
chemcalculator 0.1.12
Calculate chemical formula mass or atomic mass (g/mol), convert moles to grams and grams to moles...12 versions - Latest release: over 2 years ago - 1 dependent repositories - 78 downloads last month - 1 stars on GitHub - 2 maintainers
Top 4.9% on pypi.org
24 versions - Latest release: 2 months ago - 2 dependent packages - 4 dependent repositories - 4.44 thousand downloads last month - 320 stars on GitHub - 2 maintainers
prolif 2.0.3
Interaction Fingerprints for protein-ligand complexes and more24 versions - Latest release: 2 months ago - 2 dependent packages - 4 dependent repositories - 4.44 thousand downloads last month - 320 stars on GitHub - 2 maintainers
Top 1.7% on pypi.org
859 versions - Latest release: about 1 month ago - 6 dependent packages - 55 dependent repositories - 26.9 thousand downloads last month - 5,140 stars on GitHub - 4 maintainers
deepchem 2.8.0
Deep learning models for drug discovery, quantum chemistry, and the life sciences.859 versions - Latest release: about 1 month ago - 6 dependent packages - 55 dependent repositories - 26.9 thousand downloads last month - 5,140 stars on GitHub - 4 maintainers
Top 5.3% on pypi.org
12 versions - Latest release: 2 days ago - 10 dependent packages - 33 dependent repositories - 9.2 thousand downloads last month - 48 stars on GitHub - 1 maintainer
molmass 2024.5.10
Molecular mass calculations12 versions - Latest release: 2 days ago - 10 dependent packages - 33 dependent repositories - 9.2 thousand downloads last month - 48 stars on GitHub - 1 maintainer
Top 4.3% on pypi.org
31 versions - Latest release: 8 months ago - 4 dependent packages - 11 dependent repositories - 10.7 thousand downloads last month - 166 stars on GitHub - 2 maintainers
chemicals 1.1.5
Chemical properties component of Chemical Engineering Design Library (ChEDL)31 versions - Latest release: 8 months ago - 4 dependent packages - 11 dependent repositories - 10.7 thousand downloads last month - 166 stars on GitHub - 2 maintainers
khipu-metabolomics 2.0.0
Common utilities for interpreting mass spectrometry data29 versions - Latest release: 13 days ago - 1 dependent package - 287 downloads last month - 4 stars on GitHub - 1 maintainer
Top 6.8% on pypi.org
50 versions - Latest release: 3 months ago - 12 dependent repositories - 1.11 thousand downloads last month - 125 stars on GitHub - 2 maintainers
pyrolite 0.3.5
Tools for geochemical data analysis.50 versions - Latest release: 3 months ago - 12 dependent repositories - 1.11 thousand downloads last month - 125 stars on GitHub - 2 maintainers
Top 2.1% on pypi.org
5 versions - Latest release: about 7 years ago - 26 dependent packages - 73 dependent repositories - 42.7 thousand downloads last month - 356 stars on GitHub - 1 maintainer
pubchempy 1.0.4
A simple Python wrapper around the PubChem PUG REST API.5 versions - Latest release: about 7 years ago - 26 dependent packages - 73 dependent repositories - 42.7 thousand downloads last month - 356 stars on GitHub - 1 maintainer
mass2chem 0.5.0
Common utilities for interpreting mass spectrometry data25 versions - Latest release: 3 months ago - 3 dependent packages - 4 dependent repositories - 395 downloads last month - 3 stars on GitHub - 1 maintainer
Top 9.8% on pypi.org
1 version - Latest release: about 2 years ago - 1 dependent repositories - 121 downloads last month - 176 stars on GitHub - 2 maintainers
espsim 0.0.1
Scoring of shape and ESP similarity with RDKit1 version - Latest release: about 2 years ago - 1 dependent repositories - 121 downloads last month - 176 stars on GitHub - 2 maintainers
lazyqsar 0.4
A library to quickly build QSAR models3 versions - Latest release: about 1 month ago - 70 downloads last month - 3 stars on GitHub - 1 maintainer
adcc 0.15.17
adcc: Seamlessly connect your host program to ADC26 versions - Latest release: 11 months ago - 1 dependent repositories - 118 downloads last month - 30 stars on GitHub - 1 maintainer
Top 1.7% on pypi.org
49 versions - Latest release: 5 months ago - 21 dependent packages - 47 dependent repositories - 37 thousand downloads last month - 1,227 stars on GitHub - 4 maintainers
mdanalysis 2.7.0
An object-oriented toolkit to analyze molecular dynamics trajectories.49 versions - Latest release: 5 months ago - 21 dependent packages - 47 dependent repositories - 37 thousand downloads last month - 1,227 stars on GitHub - 4 maintainers
chemfiles 0.10.4
Read and write computational chemistry files9 versions - Latest release: 12 months ago - 3 dependent packages - 3 dependent repositories - 2.01 thousand downloads last month - 3 stars on GitHub - 2 maintainers
jms-metabolite-services 0.5.8
conversion, search of metabolic models and metabolomics data26 versions - Latest release: 27 days ago - 1 dependent package - 1 dependent repositories - 95 downloads last month - 1 stars on GitHub - 1 maintainer
Top 3.0% on pypi.org
59 versions - Latest release: 8 months ago - 10 dependent packages - 16 dependent repositories - 11 thousand downloads last month - 527 stars on GitHub - 2 maintainers
thermo 0.2.27
Chemical properties component of Chemical Engineering Design Library (ChEDL)59 versions - Latest release: 8 months ago - 10 dependent packages - 16 dependent repositories - 11 thousand downloads last month - 527 stars on GitHub - 2 maintainers
aceto 0.0.5
Accelerated Charge and Energy Transfer Objects5 versions - Latest release: over 6 years ago - 1 dependent repositories - 90 downloads last month - 2 stars on GitHub - 2 maintainers
Top 9.8% on pypi.org
121 versions - Latest release: about 1 month ago - 2 dependent repositories - 976 downloads last month - 63 stars on GitHub - 1 maintainer
cellpy 1.0.1
Extract and manipulate data from battery data testers.121 versions - Latest release: about 1 month ago - 2 dependent repositories - 976 downloads last month - 63 stars on GitHub - 1 maintainer
boxmox 1.2.5
BOXMOX python interface3 versions - Latest release: about 2 years ago - 40 downloads last month - 2 maintainers
formula-validation 1.0.4
Package to represent formulas with adducts and process ms data from it.13 versions - Latest release: about 1 month ago - 154 downloads last month - 1 stars on GitHub - 2 maintainers
periodic-table-cli 2.1.1
An interactive Periodic Table of Elements app for the console!11 versions - Latest release: 3 months ago - 100 downloads last month - 35 stars on GitHub - 2 maintainers
chemify 0.0.4
Write any phrase as a list of chemical element symbols from the periodic table4 versions - Latest release: almost 5 years ago - 1 dependent repositories - 36 downloads last month - 6 stars on GitHub - 2 maintainers
solvation-analysis 0.4.0
A toolkit to analyze solvation structure in molecular dynamics trajectories.14 versions - Latest release: 3 days ago - 1 dependent repositories - 202 downloads last month - 37 stars on GitHub - 2 maintainers
srbogrid 0.2.1
Package for calculating space-reduced bond-order grids for diatomics3 versions - Latest release: over 2 years ago - 1 dependent repositories - 39 downloads last month - 1 stars on GitHub - 2 maintainers
Top 8.5% on pypi.org
19 versions - Latest release: 3 months ago - 1 dependent package - 3 dependent repositories - 621 downloads last month - 123 stars on GitHub - 1 maintainer
pymatviz 0.8.1 💰
A toolkit for visualizations in materials informatics19 versions - Latest release: 3 months ago - 1 dependent package - 3 dependent repositories - 621 downloads last month - 123 stars on GitHub - 1 maintainer
Top 8.1% on pypi.org
5 versions - Latest release: almost 2 years ago - 3 dependent packages - 2 dependent repositories - 2.65 thousand downloads last month - 96 stars on GitHub - 4 maintainers
matbench 0.6
a machine learning benchmark for materials science5 versions - Latest release: almost 2 years ago - 3 dependent packages - 2 dependent repositories - 2.65 thousand downloads last month - 96 stars on GitHub - 4 maintainers
molvoxel 0.1.3
MolVoxel:Easy-to-Use Molecular Voxelization Tool5 versions - Latest release: 5 months ago - 43 downloads last month - 4 stars on GitHub - 2 maintainers
Top 2.8% on pypi.org
8 versions - Latest release: 9 months ago - 6 dependent packages - 19 dependent repositories - 5.58 thousand downloads last month - 556 stars on GitHub - 3 maintainers
cantera 3.0.0 💰
Cantera is an open-source suite of tools for problems involving chemical kinetics, thermodynamics...8 versions - Latest release: 9 months ago - 6 dependent packages - 19 dependent repositories - 5.58 thousand downloads last month - 556 stars on GitHub - 3 maintainers
molecule-ll 0.1.2
Log likelihood estimation of molecules.1 version - Latest release: about 1 month ago - 30 downloads last month - 0 stars on GitHub - 2 maintainers
dflow-galaxy 0.1.8
A toolkit featured artificial intelligence × ab initio for computational chemistry research.13 versions - Latest release: 1 day ago - 263 downloads last month - 40 stars on GitHub - 2 maintainers
Top 8.7% on pypi.org
14 versions - Latest release: about 1 year ago - 1 dependent package - 2 dependent repositories - 546 downloads last month - 228 stars on GitHub - 2 maintainers
molplotly 1.1.8
molplotly is an add-on to plotly built on RDKit which allows 2D images of molecules to be shown i...14 versions - Latest release: about 1 year ago - 1 dependent package - 2 dependent repositories - 546 downloads last month - 228 stars on GitHub - 2 maintainers
csm 1.3.1 💰
The Continuous Symmetry Measure2 versions - Latest release: almost 2 years ago - 111 downloads last month - 1,002 stars on GitHub - 8 maintainers
Top 4.6% on pypi.org
37 versions - Latest release: 4 months ago - 3 dependent packages - 10 dependent repositories - 1.7 thousand downloads last month - 176 stars on GitHub - 2 maintainers
sumo 2.3.8
Heavy weight plotting tools for ab initio solid-state calculations37 versions - Latest release: 4 months ago - 3 dependent packages - 10 dependent repositories - 1.7 thousand downloads last month - 176 stars on GitHub - 2 maintainers
pyadaqsar 1.1.1
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in simi...6 versions - Latest release: 4 months ago - 1 dependent repositories - 71 downloads last month - 20 stars on GitHub - 2 maintainers
Top 5.0% on pypi.org
16 versions - Latest release: 4 months ago - 2 dependent packages - 8 dependent repositories - 19.8 thousand downloads last month - 104 stars on GitHub - 6 maintainers
pdb2pqr 3.6.2 💰
Automates many of the common tasks of preparing structures for continuum solvation calculations a...16 versions - Latest release: 4 months ago - 2 dependent packages - 8 dependent repositories - 19.8 thousand downloads last month - 104 stars on GitHub - 6 maintainers
mmcif-pdbx 2.0.1
Python utilities for PDBx/mmCIF storage model7 versions - Latest release: about 3 years ago - 2 dependent packages - 3 dependent repositories - 17.4 thousand downloads last month - 6 stars on GitHub - 3 maintainers
Top 4.5% on pypi.org
115 versions - Latest release: 11 months ago - 4 dependent packages - 38 dependent repositories - 637 downloads last month - 240 stars on GitHub - 6 maintainers
wikidataintegrator 0.9.30
Python package for reading and writing to/from Wikidata115 versions - Latest release: 11 months ago - 4 dependent packages - 38 dependent repositories - 637 downloads last month - 240 stars on GitHub - 6 maintainers
Top 2.7% on pypi.org
27 versions - Latest release: 3 months ago - 8 dependent packages - 31 dependent repositories - 22.4 thousand downloads last month - 276 stars on GitHub - 1 maintainer
qiskit-nature 0.7.2
Qiskit Nature: A library of quantum computing chemistry/physics experiments27 versions - Latest release: 3 months ago - 8 dependent packages - 31 dependent repositories - 22.4 thousand downloads last month - 276 stars on GitHub - 1 maintainer
chic-lib 0.1.14
Coarse-grainig hybrid and inorganic crystals (CHIC)13 versions - Latest release: 2 days ago - 458 downloads last month - 12 stars on GitHub - 2 maintainers
Top 9.7% on pypi.org
11 versions - Latest release: 2 days ago - 2 dependent repositories - 208 downloads last month - 67 stars on GitHub - 2 maintainers
chemcoord 2.1.2
Python module for dealing with chemical coordinates.11 versions - Latest release: 2 days ago - 2 dependent repositories - 208 downloads last month - 67 stars on GitHub - 2 maintainers
chemname 0.0.3
A tool to convert any text to chemical names, where possible.4 versions - Latest release: almost 2 years ago - 26 downloads last month - 0 stars on GitHub - 2 maintainers
pdb-prep 0.1.0.0
pdb utils3 versions - Latest release: about 4 years ago - 1 dependent repositories - 15 downloads last month - 0 stars on GitHub - 4 maintainers
pyriodic-table 1.0.1
A package which provides data on the Periodic Table of Elements.2 versions - Latest release: over 1 year ago - 16 downloads last month - 1 stars on GitHub - 2 maintainers
pygamess 0.6.9
GAMESS wrapper for Python21 versions - Latest release: 8 months ago - 2 dependent repositories - 217 downloads last month - 42 stars on GitHub - 1 maintainer
funsies 0.8.1
Funsies is a library to build and execution engine for reproducible, composable and data-persiste...4 versions - Latest release: over 2 years ago - 1 dependent repositories - 32 downloads last month - 38 stars on GitHub - 1 maintainer
mddatasetbuilder 1.3.8
A script to generate molecular dynamics (MD) datasets for machine learning from given LAMMPS traj...27 versions - Latest release: 8 months ago - 1 dependent repositories - 234 downloads last month - 36 stars on GitHub - 1 maintainer
chem-bench 0.1.0
Benchmark chemistry performance of LLMs1 version - Latest release: about 1 month ago - 51 downloads last month - 27 stars on GitHub - 2 maintainers
surfsci 0.1.7
A suite of tools for handling surface science related data8 versions - Latest release: almost 5 years ago - 1 dependent repositories - 98 downloads last month - 0 stars on GitLab.com - 2 maintainers
quacc 0.7.8
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...54 versions - Latest release: 3 days ago - 1 dependent repositories - 843 downloads last month - 136 stars on GitHub - 2 maintainers
rxn-onmt-models 1.1.0
Training of OpenNMT-based RXN models3 versions - Latest release: 7 months ago - 1 dependent package - 176 downloads last month - 1 stars on GitHub - 6 maintainers
pdf2chem 0.1.6
A curator for chemistry-related pdf files6 versions - Latest release: about 3 years ago - 1 dependent repositories - 41 downloads last month - 0 stars on GitHub - 2 maintainers
global-chem 1.9.2 💰
A General Public Dictionary of Common Chemical Names to their Molecular Definition150 versions - Latest release: 3 days ago - 1 dependent repositories - 861 downloads last month - 15 stars on GitHub - 3 maintainers
rdmc 0.1.1
A light-weight software package with expertise in handling Reaction Data and Molecular (including...2 versions - Latest release: 6 months ago - 13 downloads last month - 20 stars on GitHub - 2 maintainers
ebcc 1.4.3
Coupled cluster calculations on electron-boson systems7 versions - Latest release: 3 months ago - 161 downloads last month - 11 stars on GitHub - 2 maintainers
mofdb-client 0.10.0
Simple client for fetching data from mofdb12 versions - Latest release: about 1 year ago - 1 dependent repositories - 92 downloads last month - 3 stars on GitHub - 1 maintainer
predixy 1.2.0
A command line program to predict NICS-XY scan results based on an additivity scheme.2 versions - Latest release: over 3 years ago - 1 dependent repositories - 34 downloads last month - 0 stars on GitLab.com - 2 maintainers
tcutility 0.12.0
Utility package for working with AMS/ADF within the Theoretical Chemistry group at the Vrije Univ...34 versions - Latest release: 13 days ago - 477 downloads last month - 5 stars on GitHub - 4 maintainers
zacrostools 0.3b0
A collective of tools for the preparation of input files for ZACROS3 versions - Latest release: 17 days ago - 402 downloads last month - 0 stars on GitHub - 2 maintainers
moleview 1.1
MoleView: view your molecule anywhere and anytime.2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 30 downloads last month - 24 stars on GitHub - 2 maintainers
reaction-network 8.3.0
Reaction-network is a Python package for synthesis planning and predicting chemical reaction path...28 versions - Latest release: 2 months ago - 2 dependent repositories - 291 downloads last month - 69 stars on GitHub - 2 maintainers
mofdb-client-n8ta 0.0.2
Simple client for fetching data from mofdb2 versions - Latest release: about 2 years ago - 1 dependent repositories - 18 downloads last month - 3 stars on GitHub - 2 maintainers
mechwolf 0.1.1
Continuous flow process description, analysis, and automation3 versions - Latest release: over 4 years ago - 1 dependent repositories - 17 downloads last month - 26 stars on GitHub - 2 maintainers
panthera 0.5.2
Package for calculating thermochemistry with anharmonic corrections1 version - Latest release: over 2 years ago - 1 dependent repositories - 13 downloads last month - 5 stars on GitHub - 2 maintainers
Top 9.6% on pypi.org
11 versions - Latest release: almost 2 years ago - 1 dependent package - 4 dependent repositories - 140 downloads last month - 26 stars on GitHub - 2 maintainers
thermochem 0.8.2
Python utilities for thermodynamics and thermochemistry11 versions - Latest release: almost 2 years ago - 1 dependent package - 4 dependent repositories - 140 downloads last month - 26 stars on GitHub - 2 maintainers
cprex 0.3.0
Chemical Properties Relation Extraction1 version - Latest release: 2 months ago - 15 downloads last month - 0 stars on GitHub - 1 maintainer
kinbot 2.2.1
Automated reaction kinetics for gas-phase species4 versions - Latest release: 10 months ago - 32 downloads last month - 44 stars on GitHub - 5 maintainers
aimdias 1.0.1
SUPER FAST D/I analysis with aimnet22 versions - Latest release: 8 days ago - 204 downloads last month - 0 stars on GitHub - 2 maintainers
deepchem-nightly 2.3.0
Deep learning models for drug discovery, quantum chemistry, and the life sciences.33 versions - Latest release: almost 4 years ago - 1 dependent repositories - 136 downloads last month - 5,140 stars on GitHub - 1 maintainer
molgraph 0.6.7
Graph Neural Networks for Molecular Machine Learning38 versions - Latest release: 4 days ago - 1 dependent repositories - 600 downloads last month - 44 stars on GitHub - 1 maintainer
Top 9.6% on pypi.org
189 versions - Latest release: over 5 years ago - 1 dependent repositories - 606 downloads last month - 234 stars on GitHub - 2 maintainers
geopytool 0.8.12
a tool for daily geology related task. visit geopytool.com for further information189 versions - Latest release: over 5 years ago - 1 dependent repositories - 606 downloads last month - 234 stars on GitHub - 2 maintainers
acepython 0.0.14
Python wrapper for the FORTRAN ACE code.8 versions - Latest release: 2 months ago - 628 downloads last month - 0 stars on GitHub - 1 maintainer
sumo2 2.3.9
Heavy weight plotting tools for ab initio solid-state calculations3 versions - Latest release: about 1 month ago - 233 downloads last month - 175 stars on GitHub - 2 maintainers
tensormol 0.1
TensorFlow+Molecules = TensorMol1 version - Latest release: over 6 years ago - 1 dependent repositories - 12 downloads last month - 269 stars on GitHub - 2 maintainers
dmol-book 1.3.2
Style and Imports for dmol Book13 versions - Latest release: over 1 year ago - 1 dependent repositories - 299 downloads last month - 576 stars on GitHub - 1 maintainer
py2sambvca 1.4.2
Simple thin client to interface python scripts with SambVca catalytic pocket Fortran calculator.12 versions - Latest release: 7 months ago - 1 dependent repositories - 80 downloads last month - 16 stars on GitHub - 2 maintainers
pybader 0.3.12
Threaded implementation of grid-based Bader charge analysis.18 versions - Latest release: almost 4 years ago - 1 dependent repositories - 313 downloads last month - 9 stars on GitHub - 2 maintainers
Top 4.3% on pypi.org
40 versions - Latest release: 6 months ago - 5 dependent packages - 12 dependent repositories - 1.88 thousand downloads last month - 155 stars on GitHub - 5 maintainers
qcengine 0.29.0
A compute wrapper for Quantum Chemistry.40 versions - Latest release: 6 months ago - 5 dependent packages - 12 dependent repositories - 1.88 thousand downloads last month - 155 stars on GitHub - 5 maintainers
fastprop 1.0.1
Fast Molecular Property Prediction with mordredcommunity8 versions - Latest release: 15 days ago - 225 downloads last month - 7 stars on GitHub - 2 maintainers
Top 3.9% on pypi.org
85 versions - Latest release: 13 days ago - 4 dependent packages - 7 dependent repositories - 10.5 thousand downloads last month - 277 stars on GitHub - 1 maintainer
epam.indigo 1.19.0
Indigo universal cheminformatics toolkit85 versions - Latest release: 13 days ago - 4 dependent packages - 7 dependent repositories - 10.5 thousand downloads last month - 277 stars on GitHub - 1 maintainer
Top 8.5% on pypi.org
82 versions - Latest release: 13 days ago - 2 dependent repositories - 518 downloads last month - 277 stars on GitHub - 1 maintainer
bingo-elastic 1.19.0
Cartridge that provides fast, scalable, and efficient storage and searching solution for chemical...82 versions - Latest release: 13 days ago - 2 dependent repositories - 518 downloads last month - 277 stars on GitHub - 1 maintainer
pygtop 2.1.5
A Python wrapper for the Guide to PHARMACOLOGY API. It provides a Python interface for access to...16 versions - Latest release: 9 months ago - 2 dependent repositories - 258 downloads last month - 4 maintainers
smilesfeature 0.1.15
A Python package that automatically generates derived variables from a column with SMILES (Simpli...16 versions - Latest release: 7 months ago - 119 downloads last month - 2 stars on GitHub - 2 maintainers
bio2bel-sider 0.0.1
Bio2BEL SIDER.1 version - Latest release: over 5 years ago - 1 dependent repositories - 32 downloads last month - 1 stars on GitHub - 2 maintainers
smizip 1.0.1
An implementation of Roger Sayle's SmiZip algorithm for compressing short strings2 versions - Latest release: 8 months ago - 42 downloads last month - 8 stars on GitHub - 2 maintainers
correlationplus 0.2.1
A Python package to calculate, visualize and analyze correlations of proteins.9 versions - Latest release: over 2 years ago - 2 dependent repositories - 100 downloads last month - 31 stars on GitHub - 4 maintainers
atomlib 0.3
A collection of utilities to manipulate atomic structures1 version - Latest release: 10 months ago - 26 downloads last month - 1 stars on GitHub - 2 maintainers
exatomic 0.6.0
A unified platform for theoretical and computational chemists.7 versions - Latest release: about 1 year ago - 2 dependent repositories - 46 downloads last month - 16 stars on GitHub - 6 maintainers
chemiscope 0.6.1
Helpers to work with the chemiscope interactive structure/property explorer for materials and mol...15 versions - Latest release: about 2 months ago - 3 dependent repositories - 500 downloads last month - 112 stars on GitHub - 2 maintainers
chemdataextractor2 2.3.2
A toolkit for extracting chemical information from the scientific literature.7 versions - Latest release: 6 days ago - 313 downloads last month - 108 stars on GitHub - 4 maintainers
moldrug 3.7.2
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemica...34 versions - Latest release: 4 months ago - 1 dependent repositories - 240 downloads last month - 9 stars on GitHub - 1 maintainer
toff 0.1.0
toff is a python package to get topologies from the OpenFF initiative5 versions - Latest release: 10 months ago - 42 downloads last month - 0 stars on GitHub - 2 maintainers
octadist 3.1.0
OctaDist: A tool for calculating distortion parameters in molecule.10 versions - Latest release: about 2 months ago - 1 dependent repositories - 236 downloads last month - 15 stars on GitHub - 2 maintainers
Related Keywords
python
148
physics
78
cheminformatics
65
science
61
computational-chemistry
38
machine-learning
33
materials-science
29
biology
26
bioinformatics
26
api
24
molecule
23
materials
22
quantum
19
molecules
19
python3
18
quantum-chemistry
18
rdkit
18
automation
17
simulation
16
computational
15
smiles
15
biochemistry
15
virtual-reality
14
plugin
14
spectroscopy
14
visualization
14
molecular-dynamics
14
hacktoberfest
13
chemoinformatics
12
engineering
12
deep-learning
11
proteins
11
elements
10
quantum-mechanics
10
dft
10
machine learning
10
Chemistry
9
biophysics
9
analysis
9
reactions
9
reaction
8
gaussian
8
chemical-engineering
8
mass-spectrometry
8
thermodynamics
8
molecular
7
crystallography
7
database
7
electrochemistry
7
chemical
7
drug-design
7
structure
7
battery
7
energy
7
materials-informatics
7
periodic-table
7
optimization
7
jupyter
7
databases
6
SMILES
6
python-3
6
data-science
6
synthesis
6
AI
6
workflow
6
rxn
6
drug-discovery
6
mathematics
6
electronic
6
scientific
6
nlp
6
molecular-simulation
6
dynamics
6
state
6
materials science
6
computational chemistry
6
data-visualization
5
utility
5
density-functional-theory
5
structural-biology
5
Cheminformatics
5
chemicals
5
rest
5
artificial-intelligence
5
kinetics
5
symmetry
5
matplotlib
5
DFT
5
docking
5
graph
5
chemical engineering
5
artificial intelligence
5
vasp
5
fuel-cell
5
physics-simulation
5
tensorflow
5
nist
4
pymatgen
4
formula
4
molecular-dynamics-simulation
4