☆28Feb 22, 2026Updated last week
Alternatives and similar repositories for QCforever
Users that are interested in QCforever are comparing it to the libraries listed below
Sorting:
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆13Dec 5, 2024Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- Refined and extended version of ChemTS☆120Feb 26, 2026Updated last week
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 10 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 3 weeks ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆12Oct 9, 2024Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- ☆35Jul 10, 2025Updated 7 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago
- ☆15Sep 5, 2025Updated 6 months ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆16Jan 24, 2026Updated last month
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Jun 25, 2024Updated last year
- ☆28Mar 16, 2023Updated 2 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- ☆29May 5, 2025Updated 10 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago
- ☆16Aug 14, 2019Updated 6 years ago