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add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

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This commit is contained in:
Greg Landrum
2011-04-18 10:11:09 +00:00
parent 0d160c48f8
commit 37c342046a
11 changed files with 429 additions and 109 deletions
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13
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/DescriptorTests.java
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@@ -217,6 +217,19 @@ public class DescriptorTests extends GraphMolTest {
assertEquals(v.get(7),6.607,0.001);
}
@Test public void testMW() {
ROMol m1;
m1 = RWMol.MolFromSmiles("C");
assertEquals(16.043,RDKFuncs.calcAMW(m1),0.001);
assertEquals(16.031,RDKFuncs.calcExactMW(m1),0.001);
}
@Test public void testMolFormula() {
ROMol m1;
m1 = RWMol.MolFromSmiles("C");
assertEquals("CH4",RDKFuncs.calcMolFormula(m1));
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.DescriptorTests");
}