For mere humans, working with SMARTS is always a pain.
But, some nice people are trying to make your life easier:
https://smarts.plus/
[2] K. Schomburg, H.-C. Ehrlich, K. Stierand, M.Rarey; From Structure
Diagrams to Visual Chemical Patterns, J. Chem. Inf. Model., 2010, 50
(9), pp 1529-1535
[Zr;H1] this smarts pattern should match an Zirconium with hcount of
exactly one. see below for a demonstration:
m=Chem.MolFromSmiles("[ZrH]CC")
pat=Chem.MolFromSmarts("[Zr;H1]")
len(m.GetSubstructMatches(pat))
1
hope this helps,
wim
On Fri, May 19, 2023 at 12:33 AM Jarod Younker
wrote:
>
I’ve got the following two smiles strings:
[Zr]C
[ZrH]
The smarts string [Zr][CH3] matches [Zr]C. What’s the smarts for [ZrH]? I’ve
tried [Zr][H]. It does not match.
Sent from my iPhone
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