A Deep-learning Driven Predictor of Compound Synthesis Accessibility
☆40Jun 6, 2025Updated 9 months ago
Alternatives and similar repositories for DeepSA
Users that are interested in DeepSA are comparing it to the libraries listed below
Sorting:
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 3 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 10 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Feb 25, 2026Updated last week
- llm agent for drug discovery☆28Feb 24, 2026Updated 2 weeks ago
- A model named ATMOL for predicting molecular property☆10May 2, 2022Updated 3 years ago
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆52Jan 23, 2026Updated last month
- Computer-aided synthesis planning☆47Updated this week
- design pipeline for protein, nucleic acid, and small molecule☆40Feb 11, 2026Updated 3 weeks ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated last month
- ☆16Dec 2, 2025Updated 3 months ago
- ☆26Apr 14, 2024Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆11Sep 6, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆25Feb 23, 2026Updated 2 weeks ago
- This repository contains a reaction condition selector.☆14Mar 19, 2025Updated 11 months ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆12Oct 6, 2025Updated 5 months ago
- Therapeutic Nanobody Profiler☆19Nov 11, 2025Updated 3 months ago
- ☆13Jan 30, 2025Updated last year
- ☆16Apr 24, 2025Updated 10 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Jan 14, 2023Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 5 months ago
- ☆19Dec 4, 2025Updated 3 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- ☆115Jan 20, 2021Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Jul 12, 2023Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- ☆12Oct 21, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆13May 15, 2024Updated last year
- Site-of-Metabolsim prediction using Graph Neural Networks.☆15Mar 30, 2023Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆49Feb 25, 2026Updated last week