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
+94 stars
from 7,031 · score 4.55
Trending repositories
Ranked by Attention Score: stars gained over the last 30 complete days
18 repositories by Attention Score · Oct 7, 2026 – Nov 5, 2026 (UTC)
2.jwohlwend / boltz
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
+61 stars
from 4,233 · score 4.13
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
+23 stars
from 1,576 · score 3.18
4.deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
+13 stars
from 1,164 · score 2.64
5.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
+8 stars
from 753 · score 2.20
6.chainer / chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
- deep-learning
- chemistry
- neural-network
- biology
- chainer
- python
- +1 more
+8 stars
from 708 · score 2.20
7.molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
+6 stars
from 991 · score 1.95
8.dan2097 / opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
+6 stars
from 241 · score 1.95
9.arneschneuing / DiffSBDD
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
- graph-neural-networks
- machine-learning
+5 stars
from 532 · score 1.79
+4 stars
from 534 · score 1.61
11.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
+2 stars
from 501 · score 1.10
+2 stars
from 249 · score 1.10
13.mojaie / MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
- julia
- julia-language
- +3 more
+2 stars
from 229 · score 1.10
14.connorcoley / rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
+2 stars
from 190 · score 1.10
15.isayev / ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
- drug-discovery
- qsar
+1 stars
from 373 · score 0.69
16.mcs07 / MolVS
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
- standardization
- validation
+1 stars
from 187 · score 0.69
17.PatWalters / rd_filters
A script to run structural alerts using the RDKit and ChEMBL
+1 stars
from 172 · score 0.69
18.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