Hi,
> I have an SDF file that has the chemical structure (in MOL), MW and
> name. Is it possible to use Openbabel to generate a tabe delimited txt
> file with the Smiles string followed by the Name and MW? The ultimate
> goal is to put the data in to Excel.
Yes, in one shot, with a small openbabel script.
Or with command line on Linux, assuming mol names are in the first
line for each molecule in the sdf:
obabel file.sdf -O file.smi
obprop file.smi | grep mol_weight | awk '{print $2}' > mass.txt
paste file.smi mass.txt > file.tsv
Regards,
Pascal
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