On Sep 22, 2010, at 2:21 PM, Craig A. James wrote:
> Is there any harm in printing SP (and the other point groups) by default?
> Are we worried that it will break other SMILES parsers?
My viewpoint is that the SMILES spec describes those and implementors
should feel free to ignore those fields if they don't understand it.
Just like they can choose to ignore the isotope number if they so feel.
OEChem ignores stereochemistry it doesn't understand.
RDKit says it's an error,
>>> rdk.readstring("smi", "F[Se](Cl)(I)Br")
<cinfony.rdk.Molecule object at 0x101177590>
>>> rdk.readstring("smi", "f...@sp3](Cl)(I)Br")
[00:10:47] SMILES Parse Error
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/Library/Python/2.6/site-packages/cinfony/rdk.py", line 116, in readstring
string, format)
IOError: Failed to convert 'f...@sp3](Cl)(I)Br' to format 'smi'
>>>
I haven't tried with other toolkits.
Andrew
da...@dalkescientific.com
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