jvalegre / robert Goto Github PK View Code? Open in Web Editor NEW 27.0 27.0 4.0 93.32 MB 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. License: MIT License Python 100.00% automation cheminformatics machine-learning python reproducibility scikit-learn workflows Introduction ยท People ยท Discuss
Make the grid of results Make the code as a script and make it modular so people can call it through command line and jupyter notebooks Show grid with the comparison of all models
Graphing style For the scatter plots, use the format from the phenolics paper (train/valid to the right, grey box with results below)
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