Statistics for topic cheminformatics
RepositoryStats tracks 595,856 Github repositories, of these 94 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (47). Other languages include: Jupyter Notebook (20)
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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
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.
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
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.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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.
Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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...
The official codebase of the paper "Chemical language modeling with structured state space sequence models"