SMART reaction - RDKit one component reaction node

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1

Dear KNIME users,

I would like to transform an ester to a carboxylic acid. I tried with RDKit one component reaction but without success...

I wrote this SMART reaction:

[$([CX3]=[OX1]),$([CX3+]-[OX1-]);!$([#7]-C=[O,N,S])]>>[$([CX3]=[OX1]--[O])]

I got a table but with empty cells.

When I tried this:

[$([CX3]=[OX1]),$([CX3+]-[OX1-]);!$([#7]-C=[O,N,S])]>>[([CX3]=[OX1]--[O])]

I just have a list of COOH but with a missing part of my molecules.

How can I solve this problem?

Thanks in advance.

Enrico

2

Enrico,

try the smirks below in the RDKit one component reaction: it seems to work for me but I didn't test it thoroughly

[$([CX3;$([R0][#6]),$([H1R0])]):1](=[$([OX1]):2])[$([OX2]):3][#6;!$(C=[O,N,S])]>>[C:1](=[O:2])[$([OH1]):3]

cheers

Giovanni

3