Hi,
There is a method GetPropsAsDict() or GetPropNames() for RDKit molecule.
http://www.rdkit.org/Python_Docs/rdkit.Chem.rdchem.Mol-class.html#GetPropsAsDict
which should do what you want.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2017-06-27 11:26 GMT+02:00 Malitha Kabir <malitha12...@gmail.com>:
> 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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