Dear Paolo Tosco,
Thank you very much for offering a concrete coding lesson in your previous
email. This will help me a lot. I have got all the answers.
-Malitha
On Tue, Jun 27, 2017 at 3:58 PM, Malitha Kabir <malitha12...@gmail.com>
wrote:
> 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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