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
+227 stars
from 6,898 · score 5.43
Trending repositories
Ranked by Attention Score: stars gained over the last 90 complete days
21 repositories by Attention Score · Aug 8, 2026 – Nov 5, 2026 (UTC)
2.jwohlwend / boltz
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
+161 stars
from 4,133 · score 5.09
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
+45 stars
from 1,554 · score 3.83
4.deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
+41 stars
from 1,136 · score 3.74
5.dan2097 / opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
+20 stars
from 227 · score 3.04
6.arneschneuing / DiffSBDD
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
- graph-neural-networks
- machine-learning
+18 stars
from 519 · score 2.94
7.chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
- deep-learning
- chemistry
- neural-network
- biology
- chainer
- python
- +1 more
+13 stars
from 703 · score 2.64
8.molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
+12 stars
from 985 · score 2.56
+11 stars
from 527 · score 2.48
10.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
+10 stars
from 751 · score 2.40
+6 stars
from 245 · score 1.95
12.mojaie / MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
- julia
- julia-language
- +3 more
+6 stars
from 225 · score 1.95
13.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
+5 stars
from 498 · score 1.79
14.connorcoley / rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
+4 stars
from 188 · score 1.61
+3 stars
from 175 · score 1.39
16.wengong-jin / icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
+2 stars
from 562 · score 1.10
17.isayev / ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
- drug-discovery
- qsar
+2 stars
from 372 · score 1.10
18.mcs07 / MolVS
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
- standardization
- validation
+2 stars
from 186 · score 1.10
19.PatWalters / rd_filters
A script to run structural alerts using the RDKit and ChEMBL
+2 stars
from 171 · score 1.10
20.d-SEAMS / seams-core
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
- nix
- d-seams
- +8 more
+2 stars
from 41 · score 1.10
21.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
+1 stars
from 12 · score 0.69