RDKit substructure searches

Community Extensions
1

Hi,

I was wondering if it would be at all possible to enable wild card searches in the "RDKit molecule substructure filter" node? 

Thanks,

Natasja

2

Just moved this to the RDKit forum since we have one ;)

Cheers,

Aaron

3

Hi Natasja,

Do you mean being able to include a "*" in a SMILES and have it match any atom?

This kind of query works well as SMARTS or from an SDF (just add an "A"), but unfortunately it's not currently possible from SMIILES.

-greg

 

4

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