Apologies if this is off-topic, but this seems like a good community to ask:
I have ~ 2000 thiol containing molecules (as SMILES) that I would like to
generate the symmetric, disulfide containing SMILES for. For example, the
starting molecules look like:
SCCC(=O)NC1CCN(CC1)Cc2ccccc2
SCCC(=O)NCc1c(cccc1)Sc(c2CO)cccc2
SCCC(=O)N(CC1)Cc(c1c23)[nH]c2cccc3
I was wondering if anyone had any clever ideas to do this in batch -- I am
trying to write something in bash but it's looking pretty kludgy...
Cheers,
John
***********************************
John Bruning, Post-Doctoral Scholar
Stanford University, Glenn Lab
CCSR Building, #3110
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