Statistics for topic cheminformatics
RepositoryStats tracks 637,291 Github repositories, of these 103 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (49). Other languages include: Jupyter Notebook (24)
Stargazers over time for topic cheminformatics
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This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Scikit-learn compatible library for molecular fingerprints
A curated list of Cheminformatics libraries and software.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Scikit-learn compatible library for molecular fingerprints
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Scikit-learn compatible library for molecular fingerprints
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Scikit-learn compatible library for molecular fingerprints
Searching for structural similarities across billions of molecules in milliseconds
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real num...
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
LLM Agent that leverages cheminformatics tools to provide informed responses.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Scikit-learn compatible library for molecular fingerprints
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Experimental design and (multi-objective) bayesian optimization.
A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Scikit-learn compatible library for molecular fingerprints
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)