Statistics for topic cheminformatics
RepositoryStats tracks 638,211 Github repositories, of these 104 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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AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Experimental design and (multi-objective) bayesian optimization.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Experimental design and (multi-objective) bayesian optimization.
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
LLM Agent that leverages cheminformatics tools to provide informed responses.
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.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
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...
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)