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skinniderlab / CLM

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Bug introduced in collect-tabulated-molecules #142

Closed vineetbansal closed 4 months ago

vineetbansal commented 4 months ago 
df.to_csv(output_file, index=False)

should be

unique.to_csv(output_file, index=False)

Downstream steps need to be redone since process-tabulated-molecules takes the first match out of each fold. Thanks @anushka255 for pointing this out!

vineetbansal commented 4 months ago

fixed in commit 08a8d3b499f476d90a9197c8afbaa97d5003e1b8