Similarity PDF and Heatmap both always generated

VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity

https://vlachosgroup.github.io/AIMSim/README.html

MIT License

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Similarity PDF and Heatmap both always generated #171

Closed ericchen-udel closed 2 years ago

ericchen-udel commented 2 years ago

When only Similarity PDF or only Similarity Heatmap are checked, both are always generated.

Attached is the input file use smiles.txt

GitHub can't pload ui config file, but here it is:

fingerprint_type: morgan_fingerprint is_verbose: true molecule_database: smiles.txt molecule_database_source_type: text n_workers: 1 similarity_measure: peirce_1 tasks: visualize_dataset: pairwise_heatmap_settings: annotate: false cmap: viridis

JacksonBurns commented 2 years ago

This is actually a holdover from an earlier iteration of molSim. Previously, one could specify whether to generate the PDF and/or the Heatmap, but now they are both always generated. I am going to update the UI to reflect this, rather than revert the code to the previous version.