Statistics for topic cheminformatics
RepositoryStats tracks 623,874 Github repositories, of these 99 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (48). Other languages include: Jupyter Notebook (23)
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.
Scikit-learn compatible library for molecular fingerprints
A curated list of online chemical engineering education resources
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
Universal cheminformatics toolkit, utilities and database search tools
A curated list of online chemical engineering education resources
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
Searching for structural similarities across billions of molecules in milliseconds
Experimental design and (multi-objective) bayesian optimization.
Searching for structural similarities across billions of molecules in milliseconds
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
Scikit-learn compatible library for molecular fingerprints
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.
Scikit-learn compatible library for molecular fingerprints
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Scikit-learn compatible library for molecular fingerprints
Searching for structural similarities across billions of molecules in milliseconds
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
LLM Agent that leverages cheminformatics tools to provide informed responses.
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
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.
Scikit-learn compatible library for molecular fingerprints
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
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...
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.