BATCH UPLOAD

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The batch upload allows to upload large pieces of data stored in Excel or SDF file. After the upload of data, user can explore them and decide whether he/she wants to store or discard them. If data have been stored after the upload, they all be placed in default unnamed Basket and can be further BATCH EDITed.


Excel file

One property record corresponds to one row in the Excel file. Each column correspond to different features of the property record. A sample file with description of columns can be downloaded. The BATCH UPLOAD TUTORIAL provides step-by-step instructions how the users can create and upload the data.

SDF file

Use the same convention for naming as in the Excel file.

Name and SMILES

If you have molecular identifiers or given names which are ambiguous or cannot be resolved automatically in the excel sheet you want to upload, either add SMILES by hand or, if you have an excel sheet with name - smiles pairs, you can use vlookup.

E.g.: use "=VLOOKUP(B3 & "";$V:$W; 2;FALSE)" to automatically select SMILES. In this case, B3 is the field to take the SMILES, &"" is to make sure it is parsed as a string, $V:$W are the columns to search in, 2 means that SMILES are in the column 1 right of the NAME, FALSE means only return real hits. You might want to use TRIM(B3) instead of B3 to remove leading, trailing or duplicate spaces.

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