On Dec 5, 2016, at 3:28 PM, Alexis Parenty wrote:
> For the parenthesis issue, the difficulty is to differentiate the SMILES
> formats (xxx)xxxx(xxx) from this one (xxxxxxxxxxx)… I will try and address
> that using something like:
I do not understand. The first one is not a SMILES format.
Can you give a real-world example?
Here's what my regular expression matches for your test case:
% cat test.txt
For the parenthesis issue, the difficulty is to differentiate the
SMILES formats (CCCC)NNNN(SSSS) from this one (CCCCNNNNSSSS)… I will
try and address that using something like:
% python detect_smiles.py test.txt
82:96 'CCCC)NNNN(SSSS'
113:125 'CCCCNNNNSSSS'
Is that not what you want?
Andrew
da...@dalkescientific.com
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