Hi,
Thank you very much in advance for kindly looking into this.
My question is in short:
Is there any method that can create a list of available properties from SD
file?
I am describing the scenario here:
You can view a sample SD file from the following github link:
https://github.com/rdkit/rdkit/blob/master/Docs/Book/data/cdk2.sdf
That file contains previously calculated properties (eg: Cluster,
MODEL.SOURCE etc.). I can read the file in RDKit using the following codes:
from rdkit.Chem.rdmolfiles import SDMolSupplier
file1='cdk2.sdf'
data=SDMolSupplier(fileName=file1, sanitize=True, removeHs=False,
strictParsing=True)
I can access the first molecule by using the following code:
m0=data[0]
Now the object m0 (rdkit Mol object) contains all the necessary information
about the molecule including properties.
I need to create a list of previously calculated properties from that file
without seeing the file visually.
Any direction is warmly appreciated. Thank you very much. Have a great day!
-Malitha
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