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Resolving regressions in qsarionpot.
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Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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johnmay authored and egonw committed Sep 29, 2013
1 parent 24bcd58 commit ecc9df4
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2 changes: 2 additions & 0 deletions src/META-INF/test-qsarionpot.libdepends
Expand Up @@ -4,3 +4,5 @@ jama-1.0.2.jar
jgrapht-0.6.0.jar
xom*.jar
guava-14.0.1.jar
beam-core-0.2-SNAPSHOT.jar
beam-func-0.2-SNAPSHOT.jar
Expand Up @@ -180,6 +180,7 @@ public void setUp() throws Exception {

SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = sp.parseSmiles("C=C(C=CC)C");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);

addExplicitHydrogens(mol);
lpcheck.saturate(mol);
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