+35 stars
from 466 · score 3.58
Trending repositories
Ranked by Attention Score: stars gained over the last 7 complete days
13 repositories by Attention Score · Oct 30, 2026 – Nov 5, 2026 (UTC)
2.deepchem / deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
- materials-science
- hacktoberfest
+19 stars
from 7,106 · score 3.00
3.jwohlwend / boltz
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
+13 stars
from 4,281 · score 2.64
4.gcorso / DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
- equivariance
- machine-learning
- +2 more
+9 stars
from 1,590 · score 2.30
5.chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
- deep-learning
- chemistry
- neural-network
- biology
- chainer
- python
- +1 more
+4 stars
from 712 · score 1.61
6.Mariewelt / OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
- computational-chemistry
- computational-biology
- deep-learning
- deep-neural-networks
- graph-convolutional-networks
- drug-discovery
- +5 more
+3 stars
from 758 · score 1.39
7.dan2097 / opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
+3 stars
from 244 · score 1.39
8.deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
+2 stars
from 1,175 · score 1.10
+2 stars
from 536 · score 1.10
10.molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
+1 stars
from 996 · score 0.69
11.mojaie / MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
- julia
- julia-language
- +3 more
+1 stars
from 230 · score 0.69
12.connorcoley / rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
+1 stars
from 191 · score 0.69
13.d-SEAMS / seams-core
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
- nix
- d-seams
- +8 more
+1 stars
from 42 · score 0.69