coleygroup / openretro
☆24Updated last year
Alternatives and similar repositories for openretro:
Users that are interested in openretro are comparing it to the libraries listed below
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- ☆55Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆45Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- A simple molecule fragmentation method.☆34Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated 2 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 9 months ago
- ☆56Updated 2 years ago
- ☆24Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Benchmarking deep learning models generating molecules in 3D☆16Updated last month
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- ☆21Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Building-block and reaction-aware SAScore☆13Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆83Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- ☆13Updated last year
- Tools to train synthesis prediction models☆23Updated 11 months ago