Hi,
I've identified some atoms matching a SMARTS pattern in a 3d sdf that I want to
extract. I used linecache.getline in Python to pull out the atoms by line
number. This works fine for one molecule in the sdf but with more than one
molecule, all the headers for subsequent ones make it difficult to identify
atoms by line number. Is there a way in pybel to directly identify atoms.
thanks
Andy
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