☆14Sep 18, 2023Updated 3 years ago
Alternatives and similar repositories for ML-for-Chemistry
Users that are interested in ML-for-Chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆39Nov 9, 2023Updated 2 years ago
- ☆17Jul 28, 2022Updated 4 years ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months ago
- ☆14Updated this week
- Molecular dynamics simulation skills for AI agents☆17Updated this week
- 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.
- ☆23Jul 29, 2026Updated 3 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆43May 1, 2023Updated 3 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆41Updated this week
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆17Oct 29, 2025Updated last year
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆24May 2, 2026Updated 6 months ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Protein-protein binding affinity benchmark☆20Feb 14, 2025Updated last year
- The public versio☆117Jun 26, 2023Updated 3 years ago
- Torsion profile calculation and analysis made easy! Get quick access to various methods.☆13Dec 19, 2025Updated 10 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- ☆66Jul 25, 2025Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Schrödinger Sketcher☆43Updated this week
- Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh☆16Jan 20, 2026Updated 9 months ago
- Benchmark and reference set for conformational energies in peptides☆14Oct 10, 2018Updated 8 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆32Oct 6, 2026Updated last month
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Oct 21, 2026Updated 2 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years ago
- Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations☆13May 7, 2025Updated last year
- Molecular Dynamics Sub Sampler☆10Jul 24, 2024Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- Automatically prepare structures from the PDB for molecular dynamics simulation☆14Updated this week
- converting 3d molecular representations to 2d☆14Sep 10, 2026Updated last month
- A repository containing the build steps for the ccpbiosim workshop on Clustering.☆11Oct 27, 2026Updated last week
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 7 months ago
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- 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.
- An interoperable Python framework for biomolecular simulation.☆175Oct 21, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- Selection language for RDKit☆17Mar 20, 2026Updated 7 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 8 months ago
- Code for numerical experiments on learning committor functions☆11Aug 11, 2020Updated 6 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago