☆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
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆12Jun 14, 2024Updated last year
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆20May 7, 2025Updated 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- ☆29Oct 29, 2023Updated 2 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆48Feb 22, 2026Updated last week
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Reproduction for "Machine Learning the Voltage of Electrode Materials in Metal-Ion Batteries"☆12Mar 26, 2021Updated 4 years ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated last year
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- ☆10Dec 27, 2019Updated 6 years ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- ☆14Feb 28, 2022Updated 4 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- ☆76Aug 3, 2023Updated 2 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Mar 14, 2025Updated 11 months ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- Python utilities for storing, processing, and visualizing spectroscopic and imaging data☆12Feb 20, 2026Updated last week
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 8 years ago
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆15Jul 3, 2025Updated 7 months ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Jul 27, 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
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Mar 19, 2025Updated 11 months ago
- ☆34Dec 15, 2023Updated 2 years ago
- ☆37Feb 14, 2022Updated 4 years ago