coleygroup / openretroLinks
☆23Updated 2 years ago
Alternatives and similar repositories for openretro
Users that are interested in openretro are comparing it to the libraries listed below
Sorting:
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- ☆64Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago
- ☆23Updated 5 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Energy-based modeling of chemical reactions☆33Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- ☆73Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆94Updated 3 years ago
- ☆47Updated 5 years ago
- Synthetic Bayesian Classification☆47Updated 5 years ago
- Tools to train synthesis prediction models☆29Updated last year
- ☆65Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- ☆76Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago
- ☆45Updated 5 years ago
- Graph-based generative model☆26Updated 2 weeks ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Chemical reaction data cleaning☆31Updated 3 years ago