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Same thing for the equivalent SMILES string C1(=COO1)C=C (converted via NCI/CADD resolver), which makes me think the problem is with reading, rather than writing.
I think the correct adjacency list is
1 C 0 {2,D} {4,S} {5,S}
2 C 0 {1,D} {3,S}
3 O 0 {2,S} {4,S}
4 O 0 {1,S} {3,S}
5 C 0 {1,S} {6,D}
6 C 0 {5,D}
The text was updated successfully, but these errors were encountered:
Not sure if the problem is with the writing or the reading.
I had a molecule in an RMG run that was turned into the smiles
c1(C=C)coo1
but when you try to turn that back into a molecule, you get:
Same thing for the equivalent SMILES string
C1(=COO1)C=C
(converted via NCI/CADD resolver), which makes me think the problem is with reading, rather than writing.I think the correct adjacency list is
The text was updated successfully, but these errors were encountered: