+42 stars
from 449 · score 3.76
Trending repositories
Ranked by Attention Score: stars gained over the last 7 complete days
20 repositories by Attention Score · Oct 28, 2026 – Nov 3, 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
+28 stars
from 7,095 · score 3.37
+19 stars
from 3,646 · score 3.00
4.jwohlwend / boltz
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
+14 stars
from 4,275 · score 2.71
5.lammps / lammps
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
+10 stars
from 3,112 · score 2.40
6.gcorso / DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
- equivariance
- machine-learning
- +2 more
+10 stars
from 1,589 · score 2.40
7.openbabel / openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
- chemistry
- chemical-data
- cheminformatics
- c-plus-plus
- chemical-toolbox
+10 stars
from 1,396 · score 2.40
8.chemprop / chemprop
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
+4 stars
from 2,513 · score 1.61
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
+4 stars
from 711 · score 1.61
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
+3 stars
from 756 · score 1.39
11.psi4 / psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
- chemistry
- physics
+2 stars
from 1,233 · score 1.10
12.kexinhuang12345 / DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
- covid19
- virtual-screening
- +13 more
+2 stars
from 1,199 · score 1.10
13.3dmol / 3Dmol.js
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
+2 stars
from 1,034 · score 1.10
14.cdk / cdk
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
- bioinformatics
- blueobelisk
+2 stars
from 610 · score 1.10
+2 stars
from 535 · score 1.10
16.mordred-descriptor / mordred
a molecular descriptor calculator
+2 stars
from 484 · score 1.10
17.deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
+1 stars
from 1,175 · score 0.69
18.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
19.gromacs / gromacs
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
+1 stars
from 973 · score 0.69
20.mdtraj / mdtraj
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
- dihedral-angles
- pdb
- +2 more
+1 stars
from 743 · score 0.69