Quick one.
I have the following which writes to an .sdf file:
w = AllChem.SDWriter(output_file)
for mol in molecules:
confIds = [c.GetId() for c in mol.GetConformers()]
for cid in confIds:
w.write(mol, confId=cid)
w.close()
Now, what I would like is instead of writing to a file - I would like
to "write" to a string (so I can zip the output using the zlib
library).
Do I just need to get the MolBlock and interleave the varies entries with $$$$ ?
Many Thanks
JP
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