ColabReaction
☆22Dec 31, 2025Updated 9 months ago
Alternatives and similar repositories for ColabReaction
Users that are interested in ColabReaction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated 3 weeks ago
- Torch implementation of https://github.com/grimme-lab/g-xtb/☆13Aug 25, 2025Updated last year
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 months ago
- xyz2mol for transition metal complexes.☆22Feb 6, 2026Updated 8 months ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An Neural Networks based QSAR Model and a Connector to SSD☆10Sep 29, 2017Updated 9 years ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.☆25Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆37Updated this week
- Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"☆12Apr 9, 2024Updated 2 years ago
- Input geometries and scripts for the paper Reliable and Efficient Automated Transition-State Searches with Machine-Learned Interatomic Po…☆12May 2, 2026Updated 5 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ASE calculator wrapper for g-xTB☆28Jul 4, 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
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆19Mar 14, 2025Updated last year
- ☆15Oct 9, 2025Updated last year
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 6 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- A streamlit web application for running PyFock interactively on the web or your own PC.☆15Sep 15, 2026Updated last month
- ☆14Jan 30, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Many-body dispersion library☆13Sep 16, 2026Updated last month
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Automated discovery of reaction Mechanisms and Kinetics☆38Oct 22, 2026Updated last week
- HIP: Hessians with Interatomic Potentials☆53Sep 8, 2026Updated last month
- use interpretable machine learning to explain chemical reactions☆13Oct 9, 2021Updated 5 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆23May 16, 2026Updated 5 months ago
- ☆32May 12, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆59Jun 29, 2026Updated 4 months ago
- Partial Charge assignment for Molecular Dynamics☆24Aug 11, 2026Updated 2 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 8 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated 2 months ago
- material for cheminfo tutorial☆13Oct 26, 2023Updated 3 years ago
- ☆24Aug 23, 2026Updated 2 months ago