RDKit fails to parse SMARTS

[Dr_Van_Nostrand]

Hi,

I have the following SMARTS string:

[n;!$(nH)]

which I provide through the Table Creator node, followed by the Molecular Type Cast for conversion to SMARTS. The output goes into the bottom port of the RDKit Substructure Counter Node. When filtering an SD file (converted to RDKit) ptovided to the top port, I get:

Execute failed: Could not parse SMARTS '[n;!$(nH)]' in row Row1

If I use Indigo nodes instead the SMARTS string is properly handled.

Grateful for feedback,

Evert

[giovannicianchetta]

Evert,

try either one of the two below

[n;!$([nH])]

[nH0]

both seem to work for me

 

Giovanni

[Dr_Van_Nostrand]

Both work for me as well.

Thanks for your swift reponse!

Cheers,

Evert