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DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Java
40
11
Tools for automated computational chemistry
Java
5
1
Toolbox for producing and managing molecular fragments for DENOPTIM
Java
1
Data for the hands-on workshop run in May 2022
Python
1
1
Collection of tutorials with DENOPTIM and co.
Python
1
Collection of Python utilities for working with DENOPTIM.
Python
1
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Showing 10 of 16 repositories
DENOPTIM
Public
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
denoptim-project/DENOPTIM's past year of commit activity
Java
40
AGPL-3.0
11
17
0
Updated Nov 11, 2026
RingClosingMM
Public
Molecular mechanics to find ring-closing conformations
denoptim-project/RingClosingMM's past year of commit activity
Python
0
AGPL-3.0
0
0
0
Updated Oct 28, 2026
REINVENT4
Public
Forked from
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
denoptim-project/REINVENT4's past year of commit activity
Python
0
Apache-2.0
244
0
0
Updated Oct 13, 2026
AutoCompChem
Public
Tools for automated computational chemistry
denoptim-project/AutoCompChem's past year of commit activity
Java
5
AGPL-3.0
1
9
0
Updated Sep 17, 2026
BasiCO-CSV
Public
Tricks to use COPASI from CLI and CSV files
denoptim-project/BasiCO-CSV's past year of commit activity
Python
0
Apache-2.0
0
0
0
Updated Sep 6, 2026
RemoteWorkersBridge
Public
Tools to create ssh bridges between a local client and remote computers (i.e., the workers) and use these bridges to send data, submit calculations to remote HPC workers, and retrieve the results.
denoptim-project/RemoteWorkersBridge's past year of commit activity
Shell
0
GPL-3.0
0
1
0
Updated Jun 27, 2025
HSR
Public
A generalised moment-based molecular similarity framework
denoptim-project/HSR's past year of commit activity
Python
1
AGPL-3.0
0
0
0
Updated Mar 25, 2025
denoptim-project/HSR-Paper-repository's past year of commit activity
Python
0
2
0
0
Updated Mar 5, 2025
catalyst_evaluator
Public
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
denoptim-project/catalyst_evaluator's past year of commit activity
Jupyter Notebook
1
AGPL-3.0
0
0
0
Updated Sep 17, 2024
tutorials
Public
Collection of tutorials with DENOPTIM and co.
denoptim-project/tutorials's past year of commit activity
Python
1
AGPL-3.0
0
0
0
Updated Apr 27, 2023
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