☆14Sep 18, 2023Updated 2 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:
- ☆37Nov 9, 2023Updated 2 years ago
- ☆17Jul 28, 2022Updated 4 years ago
- ☆23Jul 29, 2026Updated 2 weeks ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Alchemical Free Energy Calculations with Grand Canonical Ensemble☆19May 2, 2026Updated 3 months 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.
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆45Mar 13, 2023Updated 3 years ago
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆16Oct 29, 2025Updated 9 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- The public versio☆108Jun 26, 2023Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Schrödinger Sketcher☆39Updated this week
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 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 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 4 months ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- Selection language for RDKit☆17Mar 20, 2026Updated 4 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Updated this week
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Mar 30, 2026Updated 4 months ago
- ☆18May 1, 2026Updated 3 months ago
- ☆15Jun 11, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 6 years ago
- Course material for an undergraduate quantum chemistry lab class☆56Aug 28, 2024Updated last year
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated 2 weeks ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated 2 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆28Jul 28, 2026Updated 3 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.
- ☆22Jun 15, 2021Updated 5 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆124Jul 28, 2026Updated 3 weeks ago
- ☆91Jul 19, 2023Updated 3 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 10 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated last month
- ☆25Dec 15, 2025Updated 8 months ago