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kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens
https://syndirella.readthedocs.io/en/latest/
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Add information of completion state for each compound in input csv #57

Closed kate-fie closed 1 week ago

kate-fie commented 1 month ago

To make tracking the status of a compound set through Syndirella much easier, it would be nice to add information to the input csv on how each compound finished. Need to have specific output labels such as:

successful base-failed synthesis-error general-error

kate-fie commented 1 month ago

Could start with script to parse .log file of job and fill in csv. Would be nice to manually check over already finished compounds to start again if there is a fixable error.