☆30Oct 10, 2026Updated this week
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:
- A unified tree search framework for molecular generation.☆23Updated this week
- Refined and extended version of ChemTS☆123Jul 30, 2026Updated 2 months ago
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- ☆11Oct 3, 2026Updated last week
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Oct 2, 2026Updated last week
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 8 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- 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 4 months ago
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 4 years ago
- ☆24Mar 25, 2025Updated last year
- ☆15Jul 5, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆26Apr 27, 2025Updated last year
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago
- ☆11Aug 3, 2023Updated 3 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆12Oct 9, 2024Updated 2 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 3 years ago
- ☆40Jun 17, 2026Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 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
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 6 years ago
- ☆15Sep 5, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 10 months ago
- GAMESS wrapper for Python☆50Nov 14, 2025Updated 11 months ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 4 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago