Statistics for topic cheminformatics
RepositoryStats tracks 559,021 Github repositories, of these 90 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (44). Other languages include: Jupyter Notebook (21)
Stargazers over time for topic cheminformatics
Most starred repositories for topic cheminformatics (view more)
Trending repositories for topic cheminformatics (view more)
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.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
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.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
Experimental design and (multi-objective) bayesian optimization.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Universal cheminformatics toolkit, utilities and database search tools
Experimental design and (multi-objective) bayesian optimization.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages incl...
SELFormer: Molecular Representation Learning via SELFIES Language Models
Universal cheminformatics toolkit, utilities and database search tools
Experimental design and (multi-objective) bayesian optimization.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Universal cheminformatics toolkit, utilities and database search tools
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Experimental design and (multi-objective) bayesian optimization.
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...
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.
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.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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...
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
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.
Experimental design and (multi-objective) bayesian optimization.
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.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.