Hi, I wonder if there are ovelapping atoms between motifs in one molecule?
I run the following script
from moltree import MolTree
smiles = "O=C1[C@@H]2C=C[C@@H](C=CC2)C1(c1ccccc1)c1ccccc1"
mol = MolTree(smiles)
atom_count = 0
for c in mol.nodes:
atom_count += c.mol.GetNumAtoms()
print(c.mol.GetNumAtoms())
print(c.clique)
print(f"atoms in original mol: {mol.mol.GetNumAtoms()}, atoms in motifs: {atom_count}")
Hi, I wonder if there are ovelapping atoms between motifs in one molecule? I run the following script
And the output is: