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Waztom / xchem-CAR

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Create a way to add platemap to a csv file #82

Open MathewGolding opened 8 months ago

MathewGolding commented 8 months ago

Need to create a new function in car.utils that generates the entire platemap (index, target name, smiles, MW, reactant smiles, reactant MW) from the plate ID rather than pulling individual parts of the platemap information and manually copy and pasting into an excel.

MathewGolding commented 7 months ago

Created a new function in car.util (getPlateMap). Currently only in mathewsb branch. Input: getPlateMap(#) where # refers to the plate ID number. e.g. getPlateMap(74) will generate a plate map for plate ID 74 in tmp-files. Needs some refinement, e.g. adding a column for index number.

MathewGolding commented 6 months ago

Currently needs a tmp-files folder -> in future find a way to send this to a usable folder within windows outside of CAR and fragalysis dev files

MathewGolding commented 3 weeks ago

Has gone through some iterations since last updated. No longer breaks if only 1 reactant, uses list and allows output directory to be specified.