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15 repositories

easydock
Public
Fully automated docking pipeline (can be run in distributed environments)
molecular-docking
molecular-docking
Python
•
BSD 3-Clause "New" or "Revised" License
•17•56•13•1•Updated Apr 8, 2026Apr 8, 2026
docking-files
Public
Python
•6•4•0•1•Updated Apr 1, 2026Apr 1, 2026
crem-dock
Public
CReM-dock: generation of chemically reasonable molecules guided by molecular docking
chemoinformatics drug-design denovo-design
chemoinformatics drug-design denovo-design
Python
•
BSD 3-Clause "New" or "Revised" License
•5•28•6•0•Updated Mar 30, 2026Mar 30, 2026
crem-pharm
Public
de novo generation of synthetically feasible structures matching a 3D pharmacopohre model
chemoinformatics pharmacophore de-novo-drug-design
chemoinformatics pharmacophore de-novo-drug-design
Python
•
GNU General Public License v3.0
•0•3•1•0•Updated Mar 17, 2026Mar 17, 2026
streamd
Public
Fully automated high-throughput MD pipeline
molecular-dynamics molecular-dynamics-simulation gromacs
molecular-dynamics molecular-dynamics-simulation gromacs gromacs-tools
Python
•
MIT License
•19•90•4•0•Updated Mar 11, 2026Mar 11, 2026
crem-ml
Public
Jupyter Notebook
•1•0•2•1•Updated Feb 23, 2026Feb 23, 2026
uni-pka
Public
Python
•0•0•0•0•Updated Feb 23, 2026Feb 23, 2026
easydock-crem-tutorials
Public
2•0•0•0•Updated Jan 28, 2026Jan 28, 2026
crem-dock-ga
Public
Python
•0•1•1•0•Updated Dec 21, 2025Dec 21, 2025
CarsiDock
Public
Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSil…
Python
•
Apache License 2.0
•14•0•0•0•Updated Aug 13, 2025Aug 13, 2025
check-std
Public
Python
•0•0•0•0•Updated Jun 29, 2025Jun 29, 2025
MolGpKa
Public
The graph-convolutional neural network for pka prediction
Python
•
MIT License
•36•1•0•0•Updated May 14, 2025May 14, 2025
pharmd
Public
MD pharmacophores and virtual screening
chemoinformatics pharmacophore-models
chemoinformatics pharmacophore-models
Python
•
BSD 3-Clause "New" or "Revised" License
•17•34•5•0•Updated Dec 15, 2023Dec 15, 2023
ibenchmark
Public
Benchmark interpretation of QSAR models
Jupyter Notebook
•
MIT License
•6•14•0•0•Updated Aug 12, 2022Aug 12, 2022
hit-likeness
Public
Hit-likeness estimation
chemoinformatics
chemoinformatics
Python
•
BSD 3-Clause "New" or "Revised" License
•2•2•0•0•Updated Mar 14, 2020Mar 14, 2020

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Chemical intelligence lab

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All

15 repositories

easydock

docking-files

crem-dock

crem-pharm

streamd

crem-ml

uni-pka

easydock-crem-tutorials

crem-dock-ga

CarsiDock

check-std

MolGpKa

pharmd

ibenchmark

hit-likeness

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Repositories list

15 repositories