Modifiers

Classes that modify the properties of existing building blocks, returning clones, to get a particular property.

• Modifier
• FurthestFGs
• ClosestFGs
• RandomFGs
• ReorientPanel
• ReorientC2Panel
• ReorientC1Panel

Example:

These are most useful when you have a building block with more than the desired number of functional groups, and you want to simply pick the closest, furthest or random options.

Here, we have 3 C-N-C groups, but want the furthest 2.

import stk
import bbprepared

bb = stk.BuildingBlock(
    smiles="C1=CC(=CN=C1)C2=NC=C(C=C2)C3=CC=NC=C3",
    functional_groups=stk.SmartsFunctionalGroupFactory(
        smarts="[#6]~[#7X2]~[#6]",
        bonders=(1,),
        deleters=(),
    ),
)
modified = bbprepared.FurthestFGs().modify(
    building_block=bb,
    desired_functional_groups=2,
)