Hi Jane,
The "Getting Started in Python" documentation might be a good first place
to look:
http://rdkit.org/docs/GettingStartedInPython.html
particularly the section on substructure searching:
http://rdkit.org/docs/GettingStartedInPython.html#substructure-searching
Best,
-greg
On Wed, Jul 15, 2015 at 2:08 PM, Jane Mueller <[email protected]> wrote:
> Hello,
>
> I'm very new to rdkit and have some questions. I want to find out how to
> convert a molecule into a reduced graph by identifying its functional
> groups with the help of Smarts. Hence, I found the functions
> Chem.MolFromSmiles and Chem.MolFromSmarts. I would like to know how the
> SMARTS are defined in the source code of rdkit. I can't find the source
> code of this function anywhere. Another question is for the output
> GetSubstructMatch, where do I find information about how the numeration of
> a molecule works in rdkit?
>
> For example:
>
> In [5]:
>
>
> from rdkit import Chem
>
> mol = Chem.MolFromSmiles('C1=CC=C(C(=C1)C(=O)O)O')
>
> patt = Chem.MolFromSmarts('[CX3](=[OX1])[OX2&H1,-1]')
>
> mol.GetSubstructMatch(patt)
>
>
>
>
> Out[5]:
>
> (6, 7, 8)
>
>
>
> Thanks in advance for the help and I really appreaciate.
> Regards,
> Jane
>
>
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