stan-his / DeepFMPO
Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
☆69Updated 4 years ago
Alternatives and similar repositories for DeepFMPO:
Users that are interested in DeepFMPO are comparing it to the libraries listed below
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- ☆125Updated 2 years ago
- ☆71Updated 2 years ago
- ☆37Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆56Updated 2 years ago
- ☆66Updated 5 years ago
- ☆95Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- ☆46Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆65Updated this week
- ☆87Updated 2 years ago
- ☆25Updated 5 years ago
- ☆28Updated 2 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 3 weeks ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 8 months ago
- ☆26Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- ☆55Updated last year
- ☆38Updated 4 years ago