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patch for @cdk.bug #3525144; see sourceforge for bug report

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1 parent cab5a71 commit 3d3abca9111591ca2624823d75da0395fd944e9b danielszisz committed May 14, 2012
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2 src/main/org/openscience/cdk/modeling/builder3d/MMFF94BasedAtomTypePattern.java
@@ -166,7 +166,7 @@ private void createPattern() {
//n N=O
//cdk.bug 3515122 fixed
- atomTypePatterns.add(Pattern.compile("N-[1-3];[CH]{1,3}.{1}+[A-Z]{0,3}+[,]?+=O[CNX].*+"));
+ atomTypePatterns.add(Pattern.compile("N-[1-3];[CHN]{1,3}.{1}+[A-Z]{0,3}+[,]?+=O[CNXO].*+"));
//NC=0 amid
atomTypePatterns.add(Pattern.compile("N-1-2];[CH]{1}+=S[(].*+"));
//NSO (50)

1 comment on commit 3d3abca

@egonw

I see that this test changes an earlier fix: f9fcf73

I am wondering if that breaks the fix for bug #3515122 again... and that is exactly why we prefer to have all bug fixes to comes with unit tests...

Can you please have a look at these two patches, and their interaction?

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