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Fixes #3460 (#3461)

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* Fixes #3460

* add a test for #3460
This commit is contained in:
Greg Landrum
2020-10-04 05:13:37 +02:00
committed by GitHub
parent 810ea846a5
commit f3afc3ebc8
2 changed files with 20 additions and 1 deletions
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Data/MolStandardize/normalizations.txt
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@@ -9,7 +9,7 @@ Sulfoxide to -S+(O-)- [!O:1][S+0;X3:2](=[O:3])[!O:4]>>[*:1][S+1:2]([O-:3])[*:4]
// Equivalent to #1.5 in InChI technical manual
Phosphate to P(O-)=O [O,S,Se,Te;-1:1][P+;D4:2][O,S,Se,Te;-1:3]>>[*+0:1]=[P+0;D5:2][*-1:3]
// Equivalent to #1.8 in InChI technical manual
C/S+N to C/S=N+ [C,S;X3+1:1]([NX3:2])[NX3!H0:3]>>[*+0:1]([N:2])=[N+:3]
C/S+N to C/S=N+ [C,S&!$([S+]-[O-]);X3+1:1]([NX3:2])[NX3!H0:3]>>[*+0:1]([N:2])=[N+:3]
// Equivalent to #1.8 in InChI technical manual
P+N to P=N+ [P;X4+1:1]([NX3:2])[NX3!H0:3]>>[*+0:1]([N:2])=[N+:3]
Normalize hydrazine-diazonium [CX4:1][NX3H:2]-[NX3H:3][CX4:4][NX2+:5]#[NX1:6]>>[CX4:1][NH0:2]=[NH+:3][C:4][N+0:5]=[NH:6]