Hello,
When a molecule is fragmented with Chem.FragmentOnBonds, how can I check if
there still is a path between two given atoms?
For example, this snippet breaks C1-C2 and C3-C4 bonds in cyclohexane,
producing two fragments:
from rdkit import Chem
cx=Chem.MolFromSmiles('C1CCCCC1')
bonds=(cx.GetBondBetweenAtoms(1,2).GetIdx(),
cx.GetBondBetweenAtoms(3,4).GetIdx())
fragmented=Chem.FragmentOnBonds(cx,bonds)
Is there a way in RDKit to check if there is a path between, say, C1 and
C2, without having to manually traverse the whole molecular graph? I guess
the alternative is to load everything into a graph library like networkx...
Best wishes,
Michal Krompiec
Merck KGaA
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