☆38Nov 9, 2023Updated 2 years ago
Alternatives and similar repositories for Data-driven-chemistry
Users that are interested in Data-driven-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:
- ☆14Sep 18, 2023Updated 3 years ago
- ☆17Jul 28, 2022Updated 4 years ago
- ☆23Jul 29, 2026Updated 2 months 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- 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
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Aug 18, 2026Updated last month
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- ☆11Oct 1, 2025Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆45Updated this week
- 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.
- Gaslands vehicle builder. This is my learning Android development app.☆11Jul 1, 2026Updated 3 months ago
- ☆66Jul 25, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated last year
- A general repository for additional supporting data for manuscripts published from the Holehouse lab☆14Aug 29, 2026Updated last month
- curated links and customized materials to support biomedical researchers in implementing open science approaches☆12Feb 9, 2026Updated 8 months ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 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.
- ☆15Jun 11, 2024Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 8 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆13Mar 3, 2010Updated 16 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 6 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆43May 1, 2023Updated 3 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Course material for an undergraduate quantum chemistry lab class☆57Aug 28, 2024Updated 2 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆11Sep 10, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated last week
- ☆51Sep 5, 2024Updated 2 years ago
- LigParGen package version☆14Aug 20, 2026Updated last month
- 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…☆19Jul 11, 2024Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 10 years ago
- OpenMM tutorial for the course "Foundations and Applications of Molecular Dynamics"☆200Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago