Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "chemistry" keyword
pyrolite 0.3.2
A set of tools for getting the most from your geochemical data.2 versions - Latest release: almost 2 years ago - 1 dependent repositories - 100 stars on GitHub
cdk 2.5
Molecule and reaction valence bond representation. Read and write file formats: SMILES, SDF, InCh...1 version - Latest release: over 2 years ago - 397 stars on GitHub
faunus 2.6.1
Faunus is a tool for molecular simulations using Metropolis-Hastings Monte Carlo techniques. It i...6 versions - Latest release: almost 2 years ago - 2 dependent repositories - 58 stars on GitHub
Top 7.3% on conda-forge.org
4 versions - Latest release: over 2 years ago - 24 dependent packages - 86 dependent repositories - 773 stars on GitHub
openbabel 3.1.1 💰
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an o...4 versions - Latest release: over 2 years ago - 24 dependent packages - 86 dependent repositories - 773 stars on GitHub
nwchem 7.0.2
NWChem is actively developed by a consortium of developers and maintained by the Environmental Mo...1 version - Latest release: over 1 year ago - 1 dependent package - 375 stars on GitHub
mrchem 1.1.0
MultiResolution Chemistry4 versions - Latest release: over 1 year ago - 22 stars on GitHub
matbench 0.6
Matbench: Benchmarks for materials science property prediction2 versions - Latest release: almost 2 years ago - 57 stars on GitHub
pytdc 0.3.8
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science25 versions - Latest release: over 1 year ago - 1 dependent repositories - 771 stars on GitHub
scine-molassembler 1.2.1
Molassembler is a C++ library that aims to facilitate conversions between Cartesian and graph rep...1 version - Latest release: over 1 year ago - 2 dependent packages - 22 stars on GitHub
ternary-diagram 2.1.2
This package makes it easier for you to draw beautiful ternary diagram without pymatgen.1 version - Latest release: almost 2 years ago - 8 stars on GitHub
qcelemental 0.25.1
Periodic table, physical constants, and molecule parsing for quantum chemistry.39 versions - Latest release: over 1 year ago - 9 dependent packages - 29 dependent repositories - 116 stars on GitHub
panel-chemistry 0.2.2
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA AN...5 versions - Latest release: over 1 year ago - 98 stars on GitHub
element-coder 0.0.7
Encode chemical elements numerically and decode numerical representations of elements.2 versions - Latest release: over 1 year ago - 4 stars on GitHub
scine-sparrow 3.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 65 stars on GitHubscine-readuct 4.1.0
3 versions - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-utilities-python 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubstructuregraph-helpers 0.0.9
Helpers for working with pymatgen structure graphs.2 versions - Latest release: over 1 year ago - 8 stars on GitHub
scine-utilsos 6.0.0
3 versions - Latest release: over 1 year ago - 7 dependent packages - 3 stars on GitHubscine-readuct-python 4.1.0
1 version - Latest release: over 1 year ago - 1 dependent package - 14 stars on GitHubscine-database-python 1.1.0
2 versions - Latest release: over 1 year ago - 2 dependent packages - 1 stars on GitHubpyabel 0.8.5
PyAbel is a Python package that provides functions for the forward and inverse Abel transforms. T...6 versions - Latest release: over 2 years ago - 76 stars on GitHub
scine-database 1.1.0
2 versions - Latest release: over 1 year ago - 1 dependent package - 1 stars on GitHubscine-xtb-python 1.0.2
1 version - Latest release: over 1 year ago - 0 stars on GitHubscine-xtb 1.0.2
3 versions - Latest release: over 1 year ago - 1 dependent package - 0 stars on GitHubmmcif_pdbx 2.0.0
Yet another version of PDBx/mmCIF Python implementation3 versions - Latest release: about 3 years ago - 1 dependent package - 2 dependent repositories - 5 stars on GitHub
molml 0.9.0
A library to interface molecules and machine learning.1 version - Latest release: over 1 year ago - 61 stars on GitHub
chemsolve 1.8.3
🧪 A low-level computational chemistry library for solving and practicing chemistry problems.1 version - Latest release: over 1 year ago - 2 stars on GitHub
atomium 1.0.11 💰
atomium is a molecular modeller and file parser, capable of reading from and writing to .pdb, .ci...5 versions - Latest release: over 2 years ago - 1 dependent package - 97 stars on GitHub
pumml 0.0.2
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised pos...1 version - Latest release: over 2 years ago - 32 stars on GitHub
apbs 1.5
APBS - software for biomolecular electrostatics and solvation1 version - Latest release: almost 5 years ago - 2 dependent packages - 1 dependent repositories - 123 stars on GitHub
pdb2pqr 3.4.1
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biom...7 versions - Latest release: over 2 years ago - 1 dependent package - 3 dependent repositories - 61 stars on GitHub
foundry_ml 0.5.0
Simplifying the discovery and usage of machine-learning ready datasets in materials science and c...4 versions - Latest release: over 1 year ago - 52 stars on GitHub
cirpy 1.0.2
Python wrapper for the NCI Chemical Identifier Resolver (CIR)1 version - Latest release: over 4 years ago - 2 dependent repositories - 92 stars on GitHub
pybaselines 1.0.0
pybaselines is a Python library that provides many different algorithms for performing baseline c...3 versions - Latest release: over 1 year ago - 1 dependent repositories - 53 stars on GitHub
rdfpy 1.0.0
rdfpy is a Python library for fast computation of 2D and 3D radial distribution functions.1 version - Latest release: about 3 years ago - 1 dependent package - 16 stars on GitHub
soprano 0.8.13b
Soprano is a Python library developed and maintained by the CCP for NMR Crystallography as a tool...1 version - Latest release: over 2 years ago - 2 dependent packages - 6 stars on GitHub
qcengine 0.25.0
Quantum chemistry program executor and IO standardizer (QCSchema).34 versions - Latest release: over 1 year ago - 6 dependent packages - 9 dependent repositories - 128 stars on GitHub
chemprop 1.5.2
This repository contains message passing neural networks for molecular property prediction as des...6 versions - Latest release: almost 2 years ago - 8 dependent repositories - 1,252 stars on GitHub
scine-chemoton 2.2.0
2 versions - Latest release: over 1 year ago - 16 stars on GitHub
Top 8.3% on conda-forge.org
18 versions - Latest release: over 2 years ago - 68 dependent packages - 49 dependent repositories - 357 stars on GitLab.com
ase 3.22.1
ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and a...18 versions - Latest release: over 2 years ago - 68 dependent packages - 49 dependent repositories - 357 stars on GitLab.com
thermo 0.2.21
thermo is an open-source software for engineers, scientists, technicians and anyone trying to und...14 versions - Latest release: almost 2 years ago - 1 dependent package - 3 dependent repositories - 452 stars on GitHub
molvs 0.1.1
Molecule Validation and Standardization1 version - Latest release: about 6 years ago - 5 dependent repositories - 121 stars on GitHub
chemspipy 2.0.0
ChemSpiPy provides a way to interact with ChemSpider in Python. It allows chemical searches, chem...2 versions - Latest release: over 5 years ago - 1 dependent repositories - 101 stars on GitHub
chemdataextractor 1.3.0
Automatically extract chemical information from scientific documents1 version - Latest release: almost 6 years ago - 1 dependent package - 1 dependent repositories - 239 stars on GitHub
fpsim2 0.3.0
Simple package for fast molecular similarity searches6 versions - Latest release: about 2 years ago - 1 dependent repositories - 74 stars on GitHub
chembl_webresource_client 0.10.8
Official Python client for accessing ChEMBL API4 versions - Latest release: almost 2 years ago - 1 dependent package - 7 dependent repositories - 300 stars on GitHub
trident-chemwidgets 0.2.1
Jupyter Widgets to interact with molecular datasets.2 versions - Latest release: almost 2 years ago - 20 stars on GitHub
mendeleev 0.12.0
This package provides an API for accessing various properties of elements from the periodic table...12 versions - Latest release: over 1 year ago - 5 dependent packages - 5 dependent repositories - 151 stars on GitHub
scine-puffin 1.1.0
1 version - Latest release: over 1 year ago - 4 stars on GitHubchemfiles 0.10.2
Library for reading and writing chemistry files7 versions - Latest release: almost 2 years ago - 1 dependent repositories - 128 stars on GitHub
chemfiles-lib 0.10.3
Library for reading and writing chemistry files15 versions - Latest release: over 1 year ago - 2 dependent packages - 1 dependent repositories - 128 stars on GitHub
chempy 0.8.2
⚗ A package useful for chemistry written in Python1 version - Latest release: over 1 year ago - 1 dependent package - 425 stars on GitHub
mechwolf 0.1.1
⚙️🐺 Robotic chemistry made easy1 version - Latest release: over 4 years ago - 17 stars on GitHub
scine-core 4.0.2
3 versions - Latest release: over 1 year ago - 4 dependent packages - 3 stars on GitHuborthopy 0.9.5
orthopy provides various orthogonal polynomial classes for lines, triangles, disks, spheres, n-cu...7 versions - Latest release: over 2 years ago - 1 dependent package - 168 stars on GitHub
pubchempy 1.0.4
Python wrapper for the PubChem PUG REST API.1 version - Latest release: over 4 years ago - 2 dependent packages - 5 dependent repositories - 292 stars on GitHub
cellpy 0.4.2
Extract and manipulate data from different battery cell testers.10 versions - Latest release: over 1 year ago - 52 stars on GitHub
scine-sparrow-python 3.1.0
3 versions - Latest release: over 1 year ago - 65 stars on GitHubchemics 22.10 removed
The Chemics package is a collection of Python functions for conducting calculations in the field ...10 versions - Latest release: over 1 year ago - 96 stars on GitHub
Related Keywords
computational-chemistry
21
python
17
quantum-chemistry
16
cheminformatics
13
physics
10
machine-learning
7
materials-science
5
bioinformatics
5
hacktoberfest
4
data-science
4
biophysics
3
materials-informatics
3
density-functional-theory
3
molecule
3
structural-biology
2
library
2
files
2
chemoinformatics
2
biology
2
ternary-diagrams
2
viscosity
2
chemical-engineering
2
physical-chemistry
2
thermal-conductivity
2
compchem
2
density
2
datasets
2
deep-learning
2
periodic-table
2
c-plus-plus
2
drug-discovery
2
standards
2
molecular-simulation
2
rest-client
1
nmr
1
rest
1
chembl
1
similarity-search
1
information-extraction
1
gpu
1
natural-language-processing
1
nlp
1
text-mining
1
python3
1
neural-networks
1
Atomistic simulations
1
materials
1
combustion
1
environmental-engineering
1
equation-of-state
1
heat-capacity
1
mechanical-engineering
1
process-simulation
1
solubility
1
surface-tension
1
thermodynamics
1
vapor-pressure
1
rdkit
1
standardization
1
validation
1
chemspider
1
jupyter
1
robotics
1
chebyshev-polynomials
1
engineering
1
legendre-polynomials
1
mathematics
1
polynomials
1
quadrature
1
spherical-harmonics
1
zernike-polynomials
1
pubchem
1
battery
1
data-analysis
1
electrochemistry
1
opensource
1
biomass
1
fluidization
1
pressure
1
jupyter-notebook
1
notebook
1
visualization
1
electronegativity
1
electronegativity-scales
1
elements
1
ions
1
isotope-properties
1
isotopes
1
mendeleev
1
periodic-tables
1
physical-properties
1
chemical-formulas
1
chemical-kinetics
1
chemical-reaction-model
1
speciation
1
automation
1
csiro
1
multiwavelets
1
benchmark
1
condensed-matter
1