ASKCOS / askcos-coreLinks
Python package for the ASKCOS platform for prediction of chemical reactivity
☆19Updated 3 years ago
Alternatives and similar repositories for askcos-core
Users that are interested in askcos-core are comparing it to the libraries listed below
Sorting:
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- ☆45Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆55Updated 2 weeks ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆21Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆14Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- ☆28Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- ☆16Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- ☆24Updated last year
- ☆57Updated 2 years ago