Macs in Chemistry

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Multi SMILES to Chemdraw files Updated

 

I recently wrote a script in response to a tweet

tweet

A reader wrote in to ask if it might be possible to modify the script to use the identifier in the file containing the SMILES string as shown below.

Ic1ccccc1   ID_1
CC=O    ID_2
CC(O)=O     ID_3
CC(OC(C)=O)=O   ID_4
CC(C)=O     ID_5
CC#N    ID_6
CC(c1ccccc1)=O  ID_7
CC(Br)=O    ID_8
CC(Cl)=O    ID_9

So I've modified the script to allow this, the full details are here including a link to download the script.

Results


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