Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "cheminformatics" keyword
dgllife 0.3.0
Python package for graph neural networks in chemistry and biology3 versions - Latest release: almost 2 years ago - 7 dependent repositories - 551 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
molvs 0.1.1
Molecule Validation and Standardization1 version - Latest release: about 6 years ago - 5 dependent repositories - 121 stars on GitHub
Top 4.5% on conda-forge.org
44 versions - Latest release: over 1 year ago - 75 dependent packages - 258 dependent repositories - 1,962 stars on GitHub
rdkit 2022.09.1
The official sources for the RDKit library44 versions - Latest release: over 1 year ago - 75 dependent packages - 258 dependent repositories - 1,962 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
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
datamol 0.8.4
Molecular Processing Made Easy.55 versions - Latest release: over 1 year ago - 349 stars on GitHub
chemplot 1.2.1
In the last decades, Machine Learning (ML) applications have had a great impact on molecular and ...2 versions - Latest release: over 1 year ago - 60 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
aqme 1.3.1
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows av...3 versions - Latest release: over 1 year ago - 57 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
oddt 0.7
Open Drug Discovery Toolkit1 version - Latest release: about 4 years ago - 1 dependent repositories - 316 stars on GitHub
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
maxsmi 1.1.0
SMILES augmentation for deep learning based molecular property and activity prediction.2 versions - Latest release: over 2 years ago - 25 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
atomsk 0.11.2
Atomsk is an Open Source command-line program dedicated to the creation, manipulation, and conver...8 versions - Latest release: over 2 years ago - 129 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
mols2grid 1.0.0
Interactive molecule viewer for 2D structures8 versions - Latest release: over 1 year ago - 1 dependent package - 3 dependent repositories - 160 stars on GitHub
chemfiles 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
e3fp 1.2.4
3D molecular fingerprints4 versions - Latest release: almost 2 years ago - 102 stars on GitHub
cmiles 0.1.6
Generate canonical molecule identifiers for quantum chemistry database2 versions - Latest release: over 3 years ago - 1 dependent package - 1 dependent repositories - 23 stars on GitHub
dimorphite-dl 1.3.2 💰
Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/1 version - Latest release: over 1 year ago - 2 stars on GitHub
cmiles-base 0.1.6
Generate canonical molecule identifiers for quantum chemistry database1 version - Latest release: over 3 years ago - 3 dependent packages - 23 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
Related Keywords
chemistry
13
python
13
rdkit
5
deep-learning
4
bioinformatics
3
quantum-chemistry
3
drug-discovery
3
molecule
3
machine-learning
2
compchem
2
computational-chemistry
2
files
2
hacktoberfest
2
library
2
c-plus-plus
2
database
2
forcefield
2
forcefield-parameterization
2
physics-simulation
1
thermodynamics
1
ovito
1
open-source
1
materials-science
1
lammps
1
gulp
1
file-conversion
1
dislocation
1
crystal-builder
1
cif
1
atomistic-simulations
1
atomic-design
1
vapor-pressure
1
atomeye
1
viscosity
1
data-augmentation
1
ab-initio
1
chemspider
1
pubchem
1
python3
1
molecular
1
fingerprint
1
e3fp
1
3d
1
visualization
1
molecule-viewer
1
jupyter
1
rest-client
1
rest
1
chemoinformatics
1
chembl
1
similarity-search
1
gpu
1
vasp
1
siesta
1
science
1
quantum-espresso
1
polycrystal
1
thermal-conductivity
1
data-visualization
1
chemical-space
1
molecules
1
medicinal-chemistry
1
drug-design
1
therapeutics
1
precision-medicine
1
medicine
1
datasets
1
biomedicine
1
biology
1
benchmarks
1
artificial-intelligence
1
chemical-toolbox
1
chemical-data
1
validation
1
standardization
1
java
1
code4lib
1
blueobelisk
1
graph-neural-networks
1
geometric-deep-learning
1
dgl
1
surface-tension
1
solubility
1
process-simulation
1
physics
1
mechanical-engineering
1
heat-capacity
1
equation-of-state
1
environmental-engineering
1
density
1
combustion
1
chemical-engineering
1
screening
1
scoring
1
openbabel
1
docking
1
workflows
1
reproducibility
1
jupyter-notebooks
1
automation
1