Predicting reaction performance using machine learning
☆62Oct 3, 2020Updated 6 years ago
Alternatives and similar repositories for rxnpredict
Users that are interested in rxnpredict are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Apr 12, 2018Updated 8 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated last month
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- ☆19Sep 29, 2021Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆141Aug 5, 2022Updated 4 years ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Sep 26, 2026Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆84Jun 1, 2025Updated last year
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆19Aug 14, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- Schema for the Open Reaction Database☆116Updated this week
- molSimplify code☆230Oct 6, 2026Updated 3 weeks ago
- Software package for computer aided synthesis planning☆279Nov 27, 2023Updated 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.
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- ☆19Aug 4, 2024Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 4 years ago
- A graph neural network based QM descriptor predictor☆11Dec 2, 2020Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆162Oct 10, 2019Updated 7 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆12Apr 11, 2021Updated 5 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- ☆13Jul 13, 2019Updated 7 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.
- Official data repository for the Open Reaction Database☆350Oct 23, 2026Updated last week
- 10.26434/chemrxiv-2022-qqxd1☆10Oct 26, 2022Updated 4 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆133Jan 14, 2026Updated 9 months ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆215Aug 12, 2021Updated 5 years ago
- Overview of published generative models that produce molecules☆15Jan 16, 2020Updated 6 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆136Aug 13, 2024Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 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.
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆14Mar 16, 2023Updated 3 years ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆17Jan 17, 2022Updated 4 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- Experimental Design via Bayesian Optimization☆183Mar 31, 2026Updated 6 months ago
- Conda build recipe for the rdkit☆50Jan 11, 2022Updated 4 years ago
- ☆10Jun 20, 2024Updated 2 years ago
- tmQM dataset files☆80Mar 17, 2025Updated last year