connorcoley / ochem_predict_nnLinks
☆113Updated 7 years ago
Alternatives and similar repositories for ochem_predict_nn
Users that are interested in ochem_predict_nn are comparing it to the libraries listed below
Sorting:
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- ☆103Updated 4 years ago
- ☆65Updated 5 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- CGRs, molecules and reactions manipulation☆2Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Novel molecules from a reference shape!☆83Updated last year
- 3D molecular fingerprints☆131Updated 6 months ago
- ☆84Updated 7 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
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- ☆49Updated 7 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- LillyMol Public Code☆108Updated 11 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆182Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- ☆76Updated 2 years ago
- Benchmark set for relative free energy calculations.☆110Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- psi4+RDKit☆101Updated 2 months ago
- Code repo for optimizing distributions of molecules.☆127Updated 6 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆51Updated 5 years ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- RDKit related blog posts, notebooks, and data.☆143Updated last week