Hello All,
I have looked around the email list and studied the daylight guide as well as
the opensmiles website in hopes of solving my problem. External r-groups is a
proposed extension but that is all I could find.
It is possible that I have made it too complicated though.
In discussions with my synthetic chemist we came up with 27 substituents two
place around our molecule scaffold.
I labeled the scaffolds with R1 in the position that the substitution will
occur and attached a dummy label to the substituents. I thought that I could
do a simple replacement rxn. However, I have not been successful.
The smarts string so far is listed below.
AllChem.ReactionFromSmarts('[c;R:1]-[c;R:2]-[c;R:3]-[c;R:4]-[c;R:5]([R1;!R:7])-[c;R:6].[R:8]-[*:9]
>> [c;R:1]-[c;R:2]-[c;R:3]-[c;R:4]-[c;R:5]([*:9])-[c;R:6]')
Basically just adding a group to positions along a benzene ring
Thanks
Brian Bennion
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