☆95Dec 19, 2022Updated 3 years ago
Alternatives and similar repositories for SynNet
Users that are interested in SynNet are comparing it to the libraries listed below
Sorting:
- ☆11Oct 1, 2021Updated 4 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- ☆230May 23, 2024Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Apr 30, 2024Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 10 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆174Apr 22, 2022Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- A tool for retrosynthetic planning☆795Dec 9, 2025Updated 2 months ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- ☆64Mar 11, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆93Jan 11, 2024Updated 2 years ago
- ☆370May 24, 2025Updated 9 months ago
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆225Jan 20, 2026Updated last month
- ☆26Oct 31, 2022Updated 3 years ago
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated last year
- ☆413Apr 18, 2022Updated 3 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆257May 17, 2024Updated last year
- ☆22Jan 25, 2023Updated 3 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆78Jul 17, 2023Updated 2 years ago
- Open-source tool for synthons-based library design.☆88Jan 8, 2025Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- ☆69May 11, 2022Updated 3 years ago
- ☆57Mar 14, 2024Updated last year
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago