You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Currently it is possible to specify an atom to be replaced or grown in mutate_mol function as well as in grow_mol and all derivatives will be only on this point. Moreover, the mutation function will also return grow derivatives if an input molecule has explicit hydrogens. So, it seems that this is achievable.
Activity
DrrDom commentedon Nov 19, 2024
Could you please elaborate more on this example?
Currently it is possible to specify an atom to be replaced or grown in
mutate_molfunction as well as ingrow_moland all derivatives will be only on this point. Moreover, the mutation function will also return grow derivatives if an input molecule has explicit hydrogens. So, it seems that this is achievable.