Statistics for topic cheminformatics
RepositoryStats tracks 584,796 Github repositories, of these 92 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (46). Other languages include: Jupyter Notebook (20)
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Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
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 curated list of resources for machine learning for small-molecule drug discovery
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
SELFormer: Molecular Representation Learning via SELFIES Language Models
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.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
SELFormer: Molecular Representation Learning via SELFIES Language Models
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.
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...
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.