Python code for mechanistic dataset generation
☆23Aug 19, 2025Updated last year
Alternatives and similar repositories for Mechanistic_dataset
Users that are interested in Mechanistic_dataset are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Flow Matching for Electron Redistribution☆159May 29, 2026Updated 5 months ago
- ☆38Jul 19, 2024Updated 2 years ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- BEER - Biophysical Evaluation Engine for Residues☆13Jun 16, 2026Updated 4 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.
- ☆12Aug 25, 2026Updated 2 months ago
- Modify Gromcas enabling CIF file supporting☆11Sep 8, 2023Updated 3 years ago
- A *minimal* protein structure predictor written in ~200 lines of *readable* PyTorch.☆20Oct 16, 2026Updated last week
- Diffusion model for transition state prediction☆48Nov 30, 2023Updated 2 years ago
- MDDG is a lightweight Python code that allows MD trajectories to be visualised in terms of disconnectivity graphs.☆12Jul 23, 2026Updated 3 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- ☆10Jul 24, 2022Updated 4 years ago
- ☆36Jul 18, 2026Updated 3 months ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- 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.
- Atomistic Generative Diffusion☆15Sep 1, 2026Updated last month
- ☆16Sep 30, 2024Updated 2 years ago
- Repository to store the code for publication reproducibility☆12Oct 11, 2024Updated 2 years ago
- Predicting molecular structure from Infrared (IR) Spectra☆33Jun 6, 2024Updated 2 years ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated last month
- ☆13Jul 17, 2025Updated last year
- Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT…☆21Aug 20, 2026Updated 2 months ago
- The source code of "DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models"☆11Oct 18, 2026Updated last week
- 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.
- Human-AI Co-discovery system☆16Jul 2, 2026Updated 3 months ago
- LLM-driven molecular optimization agent built with LangGraph. Iteratively proposes and refines molecules using configurable oracles and o…☆17Oct 20, 2026Updated last week
- Codes for GMX_MMPBSA on Colab & HPC/Jupyter (Molecular Mechanics Poisson-Boltzmann Surface Area on Cloud Computing)☆12Oct 18, 2025Updated last year
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Jul 6, 2023Updated 3 years ago
- ☆25Oct 23, 2026Updated last week
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆36Mar 26, 2024Updated 2 years ago
- The Input Generator for Forgetful Chemists 🤓☆16Aug 3, 2025Updated last year
- ☆16Oct 3, 2026Updated 3 weeks ago
- ☆11Jan 31, 2025Updated 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.
- ☆19Aug 18, 2026Updated 2 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated 2 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- A scalable architecture for generating 3D molecules atom-by-atom☆15Sep 6, 2025Updated last year
- Glyph: optical chemical structure recognition (OCSRGlyph) and Markush structure recognition (MarkushGlyph)☆27Jul 30, 2026Updated 3 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆12Nov 17, 2023Updated 2 years ago
- Diffusion Structure Search☆10Jan 9, 2025Updated last year