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VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
33 stars 4 forks source link

new tests for measure search #176

Closed JacksonBurns closed 2 years ago

JacksonBurns commented 2 years ago

explores combinations of fixing fingerprint and similarity measure (as well as only_metric). Related to #166

JacksonBurns commented 2 years ago

@himaghna I think this should be passing tests -- could you take a look? Here is the test it is failing via GitHub action and here is the source code for the test.

himaghna commented 2 years ago

test is failing because log directory is being passed to MeasureSearch() as path to log file. Therefore MeasureSearch creates a file with path log_dir which failes the isdir() assertion. Merging this PR and correcting the test in next commit.