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required structure #12

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stanstrup opened this issue Apr 30, 2024 · 1 comment
Open

required structure #12

stanstrup opened this issue Apr 30, 2024 · 1 comment
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@MehmetAzizYirik
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enhancement New feature or request

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@stanstrup
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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
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@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.

@MehmetAzizYirik MehmetAzizYirik self-assigned this Apr 30, 2024
@MehmetAzizYirik MehmetAzizYirik added the enhancement New feature or request label Apr 30, 2024
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@MehmetAzizYirik MehmetAzizYirik

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@stanstrup @MehmetAzizYirik