wzhstat / Reaction-Condition-SelectorLinks
This repository contains a reaction condition selector.
☆13Updated 10 months ago
Alternatives and similar repositories for Reaction-Condition-Selector
Users that are interested in Reaction-Condition-Selector are comparing it to the libraries listed below
Sorting:
- ☆29Updated 2 years ago
- ☆31Updated 5 months ago
- ☆29Updated last year
- ☆27Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆26Updated 3 months ago
- ☆26Updated last year
- Code Space of SynLlama☆42Updated last month
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆68Updated 3 weeks ago
- Graph based Reaction Template Extraction☆34Updated 6 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆39Updated 7 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆20Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Chemical reaction data cleaning☆31Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Tools to train synthesis prediction models☆29Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆39Updated 6 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- SMARTS sanitization☆32Updated 8 months ago
- ☆17Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆13Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- ☆64Updated 2 years ago
- ☆28Updated 2 years ago
- ☆41Updated 10 months ago