1.deepchem / deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
- materials-science
- hacktoberfest
+447 stars
from 6,678 · score 6.10
Trending repositories
Ranked by Attention Score: stars gained over the last 180 complete days
20 repositories by Attention Score · May 10, 2026 – Nov 5, 2026 (UTC)
2.jwohlwend / boltz
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
+374 stars
from 3,920 · score 5.93
3.gcorso / DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
- equivariance
- machine-learning
- +2 more
+102 stars
from 1,497 · score 4.63
4.deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
+89 stars
from 1,088 · score 4.50
5.arneschneuing / DiffSBDD
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
- graph-neural-networks
- machine-learning
+38 stars
from 499 · score 3.66
6.molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
+34 stars
from 963 · score 3.56
7.dan2097 / opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
+34 stars
from 213 · score 3.56
8.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
+26 stars
from 735 · score 3.30
9.chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
- deep-learning
- chemistry
- neural-network
- biology
- chainer
- python
- +1 more
+23 stars
from 693 · score 3.18
+23 stars
from 515 · score 3.18
11.wengong-jin / icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
+13 stars
from 551 · score 2.64
12.seyonechithrananda / bert-loves-chemistry
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
+12 stars
from 491 · score 2.56
+11 stars
from 240 · score 2.48
14.mojaie / MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
- julia
- julia-language
- +3 more
+10 stars
from 221 · score 2.40
+8 stars
from 170 · score 2.20
16.mcs07 / MolVS
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
- standardization
- validation
+7 stars
from 181 · score 2.08
17.PatWalters / rd_filters
A script to run structural alerts using the RDKit and ChEMBL
+7 stars
from 166 · score 2.08
18.isayev / ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
- drug-discovery
- qsar
+6 stars
from 368 · score 1.95
19.d-SEAMS / seams-core
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
- nix
- d-seams
- +8 more
+4 stars
from 39 · score 1.61
20.LigandPro / Bento
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
- drug-discovery
- hpc
- +6 more
+2 stars
from 11 · score 1.10