rxn4chemistry / rxn-reaction-preprocessingLinks
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
☆15Updated 4 months ago
Alternatives and similar repositories for rxn-reaction-preprocessing
Users that are interested in rxn-reaction-preprocessing are comparing it to the libraries listed below
Sorting:
- ☆31Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Chemical reaction data cleaning☆31Updated 3 years ago
- ☆15Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- ☆21Updated last year
- Useful functions for working with small molecules☆56Updated 4 months ago
- ☆19Updated 8 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆68Updated 2 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Updated 5 years ago
- Synthetic Bayesian Classification☆47Updated 5 years ago
- ☆27Updated last year
- ☆29Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 3 years ago
- ☆98Updated 6 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- ☆35Updated 6 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆84Updated last month
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- SMARTS sanitization☆32Updated 7 months ago
- ☆94Updated 3 years ago
- ☆28Updated 3 years ago
- Name Reaction Ontology☆44Updated 2 weeks ago