Re: [Rdkit-discuss] Question on substructure search

2023-06-14 Thread Storer, Joey (J) via Rdkit-discuss 
Hi Patrick and RDKit,

rdkit.__version__ =  2023.03.1

Here is a slightly more explicit variant tried because neither worked to find a 
match:

[cid:image001.png@01D99EAD.E1A5A380]

Respectfully,
Joey Storer



General Business
From: Patrick Walters 
Sent: Tuesday, June 13, 2023 5:54 PM
To: Storer, Joey (J) 
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Question on substructure search

 CAUTION: This email originated from outside of the organization. Do not click 
links or open attachments unless you recognize the sender and know the content 
is safe.

Hi Joey,

You can get the intended result like this

pat = Chem.MolFromSmarts("*=C1*C=C*1")
mol = Chem.MolFromSmiles("C=C1SC=CS1")
mol.HasSubstructMatch(pat)

Pat

On Tue, Jun 13, 2023 at 4:49 PM Storer, Joey (J) via Rdkit-discuss 
mailto:rdkit-discuss@lists.sourceforge.net>>
 wrote:
Hi RDKit masters,

rdkit.__version__ =  2023.03.1

I am trying to match structures with a double bond in a 5-membered ring.

[cid:image002.png@01D99EAD.E1A5A380]

Then checking if this works in the sulfur case:

[cid:image003.png@01D99EAD.E1A5A380]

[cid:image004.png@01D99EAD.E1A5A380]

Thanks for your thoughts.

Joey Storer
Core R, Dow Inc.





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Re: [Rdkit-discuss] Question on substructure search

2023-06-14 Thread Patrick Walters 
Hi Joey,

You can't use "[#0]" in a SMARTS.  This is not a wildcard character.  If
you want a wildcard, you can use "*" for any atom, "A" for any aliphatic
atom, "a" for any aromatic atom or "[A,a]" for any atom.

You also can't roundtrip SMARTS->SMILES->SMARTS.

For more information, check out my SMARTS tutorial.

https://colab.research.google.com/github/PatWalters/practical_cheminformatics_tutorials/blob/main/fundamentals/SMARTS_tutorial.ipynb


Pat

On Wed, Jun 14, 2023 at 10:49 AM Storer, Joey (J)  wrote:

> Hi Patrick and RDKit,
>
>
>
> *rdkit.__version__ =  2023.03.1*
>
>
>
> Here is a slightly more explicit variant tried because neither worked to
> find a match:
>
>
>
>
>
> Respectfully,
>
> Joey Storer
>
>
>
> General Business
>
> *From:* Patrick Walters 
> *Sent:* Tuesday, June 13, 2023 5:54 PM
> *To:* Storer, Joey (J) 
> *Cc:* rdkit-discuss@lists.sourceforge.net
> *Subject:* Re: [Rdkit-discuss] Question on substructure search
>
>
>
> * CAUTION:* This email originated from outside of the organization. Do
> not click links or open attachments unless you recognize the sender and
> know the content is safe.
>
>
>
> Hi Joey,
>
>
>
> You can get the intended result like this
>
>
>
> pat = Chem.MolFromSmarts("*=C1*C=C*1")
> mol = Chem.MolFromSmiles("C=C1SC=CS1")
> mol.HasSubstructMatch(pat)
>
>
>
> Pat
>
>
>
> On Tue, Jun 13, 2023 at 4:49 PM Storer, Joey (J) via Rdkit-discuss <
> rdkit-discuss@lists.sourceforge.net> wrote:
>
> Hi RDKit masters,
>
>
>
> *rdkit.__version__ =  2023.03.1*
>
>
>
> I am trying to match structures with a double bond in a 5-membered ring.
>
>
>
>
>
> Then checking if this works in the sulfur case:
>
>
>
>
>
>
>
> Thanks for your thoughts.
>
>
>
> Joey Storer
>
> Core R, Dow Inc.
>
>
>
>
>
>
>
>
>
> General Business
>
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
> <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss=05%7C01%7CJWStorer%40dow.com%7Cef8f5f9b53904a9b834108db6c58aa3c%7Cc3e32f53cb7f4809968d1cc4ccc785fe%7C0%7C0%7C638222900300464962%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=qzcacVhzlX8ALR%2B6bv2PO2xMJ9gpKqs2QN1J6xWrwUg%3D=0>
>
>
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Re: [Rdkit-discuss] Question on substructure search

2023-06-13 Thread Patrick Walters 
Hi Joey,

You can get the intended result like this

pat = Chem.MolFromSmarts("*=C1*C=C*1")
mol = Chem.MolFromSmiles("C=C1SC=CS1")
mol.HasSubstructMatch(pat)

Pat

On Tue, Jun 13, 2023 at 4:49 PM Storer, Joey (J) via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:

> Hi RDKit masters,
>
>
>
> *rdkit.__version__ =  2023.03.1*
>
>
>
> I am trying to match structures with a double bond in a 5-membered ring.
>
>
>
>
>
> Then checking if this works in the sulfur case:
>
>
>
>
>
>
>
> Thanks for your thoughts.
>
>
>
> Joey Storer
>
> Core R, Dow Inc.
>
>
>
>
>
>
>
> General Business
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
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[Rdkit-discuss] Question on substructure search

2023-06-13 Thread Storer, Joey (J) via Rdkit-discuss 
Hi RDKit masters,

rdkit.__version__ =  2023.03.1

I am trying to match structures with a double bond in a 5-membered ring.

[cid:image001.png@01D99E14.494E8F00]

Then checking if this works in the sulfur case:

[cid:image002.png@01D99E14.494E8F00]

[cid:image003.png@01D99E14.494E8F00]

Thanks for your thoughts.

Joey Storer
Core R, Dow Inc.





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