hesther / templatecorr
Hierarchical template correction for chemical reactions
☆14Updated 9 months ago
Alternatives and similar repositories for templatecorr
Users that are interested in templatecorr are comparing it to the libraries listed below
Sorting:
- Chemical reaction data cleaning☆30Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆26Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- Synthetic Bayesian Classification☆42Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Deep learning for compound price prediction☆19Updated 8 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- ☆19Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆13Updated last year
- ☆29Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆46Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆30Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- Graph-based generative model☆23Updated 6 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆23Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- ☆12Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year