☆40Feb 26, 2023Updated 3 years ago
Alternatives and similar repositories for GROMACS_tutorial
Users that are interested in GROMACS_tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reproduction for "Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries"☆12Mar 26, 2021Updated 5 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆13Jun 14, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- ☆29Oct 29, 2023Updated 2 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.
- ☆12Nov 15, 2020Updated 5 years ago
- This repository contains the AlphaCutter.py for the removal of non-globular regions from predicted protein structures.☆15Jul 25, 2023Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 11 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19May 7, 2025Updated 11 months ago
- ☆77Aug 3, 2023Updated 2 years ago
- Applying Machine Learning methodologies in search of novel MOF's and battery materials.☆14May 31, 2023Updated 2 years ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- Python Cp2k interface☆102Jun 7, 2022Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆78Jan 11, 2024Updated 2 years 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.
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last month
- ☆14Feb 28, 2022Updated 4 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated last year
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 9 years ago
- Example implementations of common machine learning projects in chemistry.☆184Feb 17, 2026Updated 2 months ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆25Aug 9, 2022Updated 3 years ago
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 9 months ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Jul 27, 2024Updated last year
- 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.
- Python script to lookup pKa values☆26Mar 31, 2026Updated last month
- Multi-Threaded Bader Charge Partitioning☆17Mar 17, 2026Updated last month
- ☆19Nov 10, 2021Updated 4 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆57Mar 10, 2026Updated last month
- ☆13Sep 4, 2021Updated 4 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 8 months ago