How to combined multiple *.mol files into a single *.sdf file using ChemmineR?
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sukissqz • 0
@7afe3d80
Last seen 4 months ago
Spain

Dear all,

I am trying to combine multiple .mol files into a single .sdf file in R. Since there are no smiles, inchi, and inchikey information in the .mol files, I would also like to add these information in the final .sdf file. I know that it can be easily achieved via cmd openbabel with the following code: obabel *.MOL -O result.sdf --add cansmi InChI InChIKey

I am thinking how can I achieve this in R via ChemmineR?

thanks in advance.

Best, Sukis

ChemmineR Chemmin ChemmineOB • 101 views
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