Add number of rotatable bond scoring to final output

kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens

https://syndirella.readthedocs.io/en/latest/

4 stars 0 forks source link

Add number of rotatable bond scoring to final output #18

Closed kate-fie closed 7 months ago

kate-fie commented 9 months ago

Similar to Matteo with Fragmenstein, I'd like to penalize the ΔΔG values by +1 kcal/mol for each rotatable bond. This could be reflected in a score column.