☆29Jun 18, 2026Updated 2 weeks ago
Alternatives and similar repositories for QCforever
Users that are interested in QCforever are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated 3 weeks ago
- ☆11Oct 1, 2021Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆23Mar 25, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- ☆13May 24, 2026Updated last month
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated last year
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆12Oct 9, 2024Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- ☆15Sep 5, 2025Updated 10 months ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 7 months ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆20Jun 9, 2024Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆12Dec 10, 2020Updated 5 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 5 months ago
- ☆17Mar 11, 2023Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 4 months ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Jun 25, 2024Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 7 months ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆89Jun 27, 2026Updated last week
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago