Dear Maciek Wójcikowski,
list(m0.GetPropNames()) returned the object I need.
Thank you very much.
-Malitha
On Tue, Jun 27, 2017 at 3:45 PM, Maciek Wójcikowski <mac...@wojcikowski.pl>
wrote:
> 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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>
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