bigchem / synthesis
Contains results and data from Augmented Transformer article
☆37Updated 4 years ago
Alternatives and similar repositories for synthesis:
Users that are interested in synthesis are comparing it to the libraries listed below
- ☆54Updated last year
- ☆64Updated 3 years ago
- ☆24Updated last year
- A simple molecule fragmentation method.☆34Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- ☆69Updated 10 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- ☆95Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆43Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Code for Single-step Retrosynthesis model Retroprime☆37Updated 3 years ago
- ☆24Updated 2 years ago
- ☆66Updated 5 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆33Updated 10 months ago
- ☆26Updated 11 months ago
- Predicting Organic Reactivity with LocalTransform☆44Updated 8 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- ☆59Updated last year
- ☆56Updated 2 years ago
- ☆40Updated 2 months ago
- Tools to train synthesis prediction models☆23Updated 9 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆61Updated 3 months ago
- ☆85Updated 7 years ago
- ☆52Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago