pckroon / pysmiles

A lightweight python-only library for reading and writing SMILES strings
Apache License 2.0
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Treasure Hunt #43

Closed fgrunewald closed 5 months ago

fgrunewald commented 5 months ago

Smiles that are aromatic and worked before the latest aromatic update:

dideoxyaraan1oxide2fluoro C1C(F)C(n2c3ncn(=O)c(N)c3nc2)OC1CO
2,5-dime-3,6-dichloropyrazine-1-oxide Cc1nc(Cl)c(C)n(=O)c1Cl
2,5-dime-6-chloropyrazine-1-oxide Cc1n(=O)c(Cl)c(C)nc1
2,3-di(4-cl-ph)-5-cl-pyrazine-1-oxide c1c(c3nc(Cl)cn(=O)c3c2ccc(Cl)cc2)ccc(Cl)c1
5-(1-oxo-1lambda~5~-pyridin-3-yl)pyrrolidin-2-one O=C1CCC(N1)c2cccn(=O)c2
pckroon commented 5 months ago

1) C1C(F)C(n2c3ncn(=O)c(N)c3nc2)OC1CO n8 is uncharged and has 4 bonds even without being aromatic. So it gets pruned, and should break. 2) Cc1nc(Cl)c(C)n(=O)c1Cl Same for n7. 3) Cc1n(=O)c(Cl)c(C)nc1 n2 4) c1c(c3nc(Cl)cn(=O)c3c2ccc(Cl)cc2)ccc(Cl)c1 n7 5) O=C1CCC(N1)c2cccn(=O)c2 n10