required structure

[stanstrup]

As far as I understand right now you can specify sub-structures that are not allowed but you cannot specify sub-structures that needs to be in the structure. That would be very useful.

[MehmetAzizYirik]

@stanstrup Thanks for your feedback.

Yes, utilizing the 'badlist' options in surge allows you to exclude molecules that contain the specified substructures.

The inclusion of substructure inputs into surge is already part of our roadmap for future improvements and enhancements.