undeadpixel / reinvent-scaffold-decorator
A SMILES-based encoder-decoder architecture for molecular scaffold decoration
☆80Updated 4 years ago
Alternatives and similar repositories for reinvent-scaffold-decorator:
Users that are interested in reinvent-scaffold-decorator are comparing it to the libraries listed below
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆71Updated 2 years ago
- ☆56Updated 2 years ago
- ☆125Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- ☆95Updated 4 years ago
- ☆37Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- The graph-convolutional neural network for pka prediction☆76Updated last year
- ☆28Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆38Updated 4 years ago
- ☆87Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.