albertogilf

Substructure matching problem using smirks notation

2

I need to transform some molecules within a specific pattern defined by the next smirks reaction: [CX4,CX3,NX2,NX3,NX4+:1]-,=[#6;A;X4H2,X3H1:2][#6;A;X4:3]([H])([H:5])[#8;A;X2:4][H]>>[CX4,CX3,NX2,NX3,NX4+:1]-,=[#6;A;X4H2,X3H1:2][#6;A;X3:3]([H:5])=[#8;A;X1:4] This transformation is defined by the next graph:  There is a molecule...

Update test_queries.txt

1

Deleted duplicated queries. Deleted example query about scanmin and scanmax. GNPS libraries (E.g.) do not contain integers as scan identifiers, so the queries are failing in the numerical comparison.