Dear Brice and Richard,
for some reason, I missed your answers.
Many thanks !
I also checked your solution (inserting a ~ between C and n)
with SMARTSviewer, https://smartsview.zbh.uni-hamburg.de/ ,
for which I am pleased to advertise.
Best,
Jean-Marc
Le 17/01/2020 à 11:21, Brice Hoffmann a
Dear Jean-Marc,
adding '~' between C and ring number seems to work:
'm1 = Chem.MolFromSmiles('C1(=C12)2')
m2 = Chem.MolFromSmiles('C1CCC=C(C12)2')
pattern = Chem.MolFromSmarts('C~1~C~C~2~C~C~C~C~C~2~C~C~1')
print(m1.HasSubstructMatch(pattern))
print(m2.HasSubstructMatch(pattern))
Dear all,
I would like to write a SMARTS chain that matches any compound with a
decalin ring system,
whatever bond multiplicity.
I wrote it as 'C1~C~C2~C~C~C~C~C2~C~C1' with ~ standing for "any bond".
The C1-C1 and C2-C2 bonds have the "default type", which is single or
aromatic.
The code
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