Hi TJ,
On Thu, Dec 30, 2010 at 2:27 AM, TJ O'Donnell t...@acm.org wrote:
I can see how to read an sd file using SDMolSupplier and using mol.GetProp()
to get the tag data from the file.
But, I have each molblock (chunk of lines between in an sdf file)
in a separate string. I don't see a way to get properties from that
molblock string or
even better from the mol=Chem.MolFromMolBlock(molblock)
E.g. mol.GetPropNames() returns a null array (or just the private and
computed props if mol.GetPropNames(True,True)
Can you give me some hints on how I might get the property tag data
from a string molblock?
The easiest way I can think to do it is by constructing an
SDMolSupplier and using its SetData method:
To have some sample data I start by getting a block of data from an SDF:
In [2]: suppl = Chem.SDMolSupplier('activity_classes.sdf')
In [3]: mb = suppl.GetItemText(12)
Set up a new SDMolSupplier using that:
In [5]: nsuppl = Chem.SDMolSupplier()
In [6]: nsuppl.SetData(mb)
And then grab the molecule:
In [7]: mol = nsuppl.next()
[05:29:05] deprecated group abbreviation ignored
[05:29:05] deprecated group abbreviation ignored
In [8]: list(mol.GetPropNames())
Out[8]: ['ACTIV_CLASS', 'ACTIV_INDEX', 'EXTREG', 'MOLREGNO']
You can no doubt do the same thing with Chem.MolFromMolBlock to build
the molecule, a regular expression to extract the data from the SD
block, and a series of SetProp() calls, but the above somehow seems
easier. :-)
Best Regards,
-greg
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