Platforms to predict reactivity for substitution reactions.
☆22May 8, 2021Updated 4 years ago
Alternatives and similar repositories for reactivity_predictions_substitution
Users that are interested in reactivity_predictions_substitution are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- ☆18Apr 30, 2021Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Sep 17, 2020Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- ☆13May 21, 2023Updated 2 years ago
- Name Reaction Ontology☆47Jan 26, 2026Updated 2 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- Another Molecular String Representation☆10Updated this week
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- ☆22Aug 18, 2020Updated 5 years ago
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 3 years ago
- Text mining of chemical reactions☆112Nov 10, 2024Updated last year
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- Synthesis generative model☆47Apr 24, 2025Updated 11 months ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 4 years ago
- 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.
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated last month
- ☆24Aug 24, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 3 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- 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.
- ☆22Jan 25, 2023Updated 3 years ago
- Frontend for evaluating humans on chemistry questions☆11Sep 1, 2024Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 10 months ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆15Mar 20, 2023Updated 3 years ago
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- ☆67May 25, 2021Updated 4 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago