Hi,
The RDKit Descriptor node says there're 8 rings with this molecule - C1C2=CC=C(CC3=CC(CC4=CC=C(CC5=CC=CC1=C5)C=C4)=CC=C3)C=C2
However, I only see 5.
The same error occurs with RDKit in Python, using this code:
from rdkit import Chem
mol = Chem.MolFromSmiles('C1C2=CC=C(CC3=CC(CC4=CC=C(CC5=CC=CC1=C5)C=C4)=CC=C3)C=C2')
ring = mol.GetRingInfo()
print "Mol as smiles: C1C2=CC=C(CC3=CC(CC4=CC=C(CC5=CC=CC1=C5)C=C4)=CC=C3)C=C2"
print "Number of rings: " + str(ring.NumRings())
print "Number of atoms: " + str(mol.GetNumAtoms())
rings = ring.AtomRings()
for ring in rings:
print str(ring) + " ring length: " + str(len(ring))
And it gives this output:
Mol as smiles: C1C2=CC=C(CC3=CC(CC4=CC=C(CC5=CC=CC1=C5)C=C4)=CC=C3)C=C2 Number of rings: 8 Number of atoms: 28 (2, 3, 4, 26, 27, 1) ring length: 6 (7, 8, 23, 24, 25, 6) ring length: 6 (11, 12, 13, 21, 22, 10) ring length: 6 (16, 17, 18, 19, 20, 15) ring length: 6 (0, 19, 20, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1) ring length: 18 (2, 3, 4, 5, 6, 7, 8, 9, 10, 22, 21, 13, 14, 15, 20, 19, 0, 1) ring length: 18 (26, 27, 1, 0, 19, 20, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4) ring length: 18 (26, 27, 1, 0, 19, 20, 15, 14, 13, 21, 22, 10, 9, 8, 7, 6, 5, 4) ring length: 18
Thanks in advance,
Ed.