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Copy pathstd_rules.xml
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52 lines (52 loc) · 2.21 KB
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<StandardizerConfiguration Version="0.1">
<Actions>
<Dearomatize ID="Dearomatize"/>
<AddExplicitH ID="AddExplicitH"/>
<Clean2D ID="Clean2D" Type="Full"/>
<WedgeClean ID="Wedge Clean"/>
<Tautomerize ID="Tautomerize"/>
<Transformation Exact="false" ID="Transform NO2 (1)"
SearchOptions="" Structure="[O:1]=[N:2]=[O:3]>>[o:3]:[n:2]:[o:1]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform NO2 (2)"
SearchOptions=""
Structure="[#8-:2]-[#7+:1]=[O:3]>>[o:2]:[n:1]:[o:3]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Tertiary N-Oxide"
SearchOptions=""
Structure="[#6]-[#7;X4:1]=[O:2]>>[#6]-[#7+:1]-[#8-:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Nitrone Nitronate"
SearchOptions=""
Structure="[#6;A]=[N:1]=[O:2]>>[#8-:2]-[#7+:1]=[#6;A]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Nitroso"
SearchOptions=""
Structure="[#6]-[#7H2+:1]-[#8;X1-:2]>>[#6]-[#7:1]=[O:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Phosphonium Ylide"
SearchOptions=""
Structure="[#6][P-:1]([#6])([#6])[#6+:2]>>[#6][P:1]([#6])([#6])=[#6;A:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Sulfon"
SearchOptions=""
Structure="[#6][S;X3+:1]([#6])[#8-:2]>>[#6][S:1]([#6])=[O:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Sulfonium Ylide"
SearchOptions=""
Structure="[#6][S-:1]([#6])[#6+:2]>>[#6][S:1]([#6])=[#6;A:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Aromatic N-Oxide"
SearchOptions="" Structure="[#7;a:1]=[O:2]>>[#7+:1]-[#8-:2]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Azide" SearchOptions=""
Structure="[H:4][#7:1]=[N:2]#[N:3]>>[H:4][#7:1]=[N+:2]=[#7-:3]"
format="cxsmarts"/>
<Transformation Exact="false" ID="Transform Azide" SearchOptions=""
Structure="[#7-:1]=[N:2]#[N:3]>>[#7-:1]=[N+:2]=[#7-:3]"
format="cxsmarts"/>
<Aromatize ID="Aromatize" Type="basic"/>
<WedgeClean ID="Wedge Clean"/>
</Actions>
</StandardizerConfiguration>