Format for submitting rules for unwanted groups

Dear All,

I propose the following format for submitting the rules for unwanted groups

The rules should be compliant to the SMARTS standard patterns, if you have the rules in a different format like mol2, please contact Tim Dudgeon at Chemaxon to have the rules transformed into SMARTS.

All the rules will be uploaded to the forum as text files. Each rule should consist of 2 lines in the text file.

The first line which is a comment line should start with a # followed by a unique identifier for the rule followed by free text describing the rule. The unique identifier should consist of a unique identifier for the submitter followed by an underscore and the number of the rule. As an example, say AZs rule number 5 in their text file describes that not more than five sulphurs are allowed in the compound. The row would be "#AZ_5 Not more than five sulphurs are allowed"

The second row for each rule consists of the Smarts pattern followed by one of the three quantifier GT (Greater Than), LT (Less Than) and EQ (Equals). The whole rule would then be

#AZ_5 Not more than five sulphurs are allowed                                                                                                         [#16] GT 5

To make it easier it easier to handle more complex SMARTS patterns it is possible to use AND, OR and parenthesis for instance a fictive rule that states a molecule should be filtered out if it contains more than three sulphurs and one chlorine should look like

[16] GT 3 AND [#35] GT 1

For more examples see the attached unwanted groups filters in the AZ unwanted group filters topic 

Regards,

Ola