connorcoley / retrosimLinks
☆84Updated 7 years ago
Alternatives and similar repositories for retrosim
Users that are interested in retrosim are comparing it to the libraries listed below
Sorting:
- ☆97Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- ☆66Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- ☆69Updated last year
- ☆65Updated 4 years ago
- ☆55Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- ☆125Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆50Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- ☆56Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆62Updated 2 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆153Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆139Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 2 weeks ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year