Stars
A Multi-Task Generative model for Structure-Based Drug Design
GFlowNet library specialized for graph & molecular data
Simple RDKit molecule editor GUI using PySide
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactio…
Awesome-LLM-Prompt-Optimization: a curated list of advanced prompt optimization and tuning methods in Large Language Models
Practical Cheminformatics Tutorials
This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes
This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).
Chemical molecule custom component for Streamlit apps
Supported highly optimized and flexible genetic algorithm package for python3.8+
Supported highly optimized and flexible genetic algorithm package for python3.8+