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Top Repositories
Practical Cheminformatics Tutorials
Machine Learning in Drug Discovery Resources 2024
Some useful RDKit functions
A Highly Opinionated List of Open Source Cheminformatics Resources
A script to run structural alerts using the RDKit and ChEMBL
Repositories
115A script to run structural alerts using the RDKit and ChEMBL
Questions regarding ML in drug discovery that keep me up at night
A Highly Opinionated List of Open Source Cheminformatics Resources
Practical Cheminformatics Tutorials
Machine Learning in Drug Discovery Resources 2024
A collection of cheminformatics utility functions for use with marimo notebooks
No description provided.
Practical Cheminformatics Blog Posts
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A few vibe coding projects
Some useful RDKit functions
An implementation of the Solubility Forecast Index (SFI)
These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"
Resources for Learning Cheminformatics with the RDKit
ChEMBL Similarity Search
Example code from the book "Deep Learning for the Life Sciences"
Practical Cheminformatics with Marimo
A simple script to extract bioactivity data from the ChEBML database
Thompson Sampling
Latest Thompson Sampling validation
Identifying silly molecules
No description provided.
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An implementation of the Free-Wilson SAR analysis method using the RDKit
No description provided.
An implementation of Delaney's ESOL method using the RDKit
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ADMET baseline models
Experiments with PCA and TSNE
Searching BindingDB with fpsim2 and duckdb