rxn4chemistry / rxn-reaction-preprocessingLinks
Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
☆13Updated last year
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:
- ☆30Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- ☆14Updated 3 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Name Reaction Ontology☆42Updated 2 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
- Chemical reaction data cleaning☆30Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- ☆17Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- ☆19Updated 11 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆19Updated 2 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆64Updated last year
- Useful functions for working with small molecules☆53Updated 6 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Library for processing molecules and reactions in python way☆44Updated last month
- Simple User-Friendly Reaction Format☆17Updated 8 months ago
- ☆27Updated last year
- ☆37Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 3 weeks ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated 11 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆77Updated last week
- Quick and dirty protonation☆16Updated 3 years ago
- A Sequence Generation Model for Reaction Diagram Parsing☆82Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago