Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "drug-discovery" keyword
datamol 0.8.4
Molecular Processing Made Easy.55 versions - Latest release: over 1 year ago - 349 stars on GitHub
deepchem 2.6.1
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology5 versions - Latest release: over 2 years ago - 4 dependent repositories - 4,199 stars on GitHub
chemml 1.2
ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling...4 versions - Latest release: about 2 years ago - 128 stars on GitHub
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
nequip 0.5.5
NequIP is a code for building E(3)-equivariant interatomic potentials2 versions - Latest release: almost 2 years ago - 325 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
biopandas 0.4.1 💰
BioPandas is a library for working with Protein Databank Files(PDB) written in Python 2.7 and Pyt...11 versions - Latest release: almost 2 years ago - 3 dependent packages - 17 dependent repositories - 621 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
deeppurpose 0.0.5
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinforma...2 versions - Latest release: over 3 years ago - 709 stars on GitHub
pyplif-hippos 0.1.2
A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS.3 versions - Latest release: over 3 years ago - 20 stars on GitHub
yank 0.25.2
YANK is a testbed for experimenting with algorithms for the efficient computation of small molecu...1 version - Latest release: over 3 years ago - 2 dependent packages - 1 dependent repositories - 149 stars on GitHub
Related Keywords
deep-learning
6
bioinformatics
4
machine-learning
4
molecule
3
cheminformatics
3
molecules
2
python
2
biology
2
molecular-dynamics
2
materials-science
2
chemistry
2
virtual-screening
2
protein-protein-interaction
1
protein-function-prediction
1
ppi
1
dti-prediction
1
drug-target-interactions
1
drug-target-interaction
1
drug-repurposing
1
drug-property-prediction
1
drug-design
1
drug-drug-interaction
1
ddi
1
covid19
1
protein-structure
1
neural-networks
1
qsar
1
repurposing-drugs
1
side-effects
1
toolkit
1
autodock-vina
1
interaction-fingerprinting
1
molecular-docking
1
alchemical
1
alchemical-free-energy-calculations
1
free-energy
1
free-energy-perturbation
1
molecular-dynamics-simulation
1
mskcc
1
openmm
1
medicinal-chemistry
1
rdkit
1
hacktoberfest
1
quantum-chemistry
1
data-science
1
materials-informatics
1
quantum-mechanics
1
dgl
1
geometric-deep-learning
1
graph-neural-networks
1
atomistic-simulations
1
computational-chemistry
1
force-fields
1
interatomic-potentials
1
pytorch
1
artificial-intelligence
1
benchmarks
1
biomedicine
1
datasets
1
medicine
1
precision-medicine
1
therapeutics
1
computational-biology
1
mol2
1
molecular-structures
1
pandas-dataframe
1
pdb
1
pdb-files
1