pandegroup / reaction_prediction_seq2seqLinks
☆66Updated 5 years ago
Alternatives and similar repositories for reaction_prediction_seq2seq
Users that are interested in reaction_prediction_seq2seq are comparing it to the libraries listed below
Sorting:
- ☆107Updated 4 years ago
- ☆85Updated 7 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆90Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Novel molecules from a reference shape!☆83Updated last year
- ☆77Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 2 weeks ago
- ☆58Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 2 months ago
- ☆113Updated 7 years ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆133Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- ☆64Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆45Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year