rxn4chemistry / rxn_yieldsLinks
Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
☆128Updated 3 years ago
Alternatives and similar repositories for rxn_yields
Users that are interested in rxn_yields are comparing it to the libraries listed below
Sorting:
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- ☆107Updated 4 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆114Updated 4 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- ☆64Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- The graph-convolutional neural network for pka prediction☆90Updated last year
- A python package for chemical space visualization.☆149Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆101Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- ☆70Updated 2 years ago
- Refined and extended version of ChemTS☆115Updated 2 months ago
- De Novo Drug Design with RNNs and Transformers☆158Updated last month
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆61Updated 2 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- ☆93Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 5 months ago
- LillyMol Public Code☆118Updated 2 months ago
- ☆71Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- RDKit related blog posts, notebooks, and data.☆147Updated last week