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Convenience method for getting an atom container directly from a form…
…ula string

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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gilleain authored and egonw committed Sep 16, 2011
1 parent 932b63e commit a1894f2
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Expand Up @@ -800,6 +800,19 @@ public static IAtomContainer getAtomContainer(IMolecularFormula formula, IAtomCo
return atomContainer;
}

/**
* Converts a formula string (like "C2H4") into an atom container with atoms
* but no bonds.
*
* @param formulaString the formula to convert
* @param builder a chem object builder
* @return atoms wrapped in an atom container
*/
@TestMethod("testGetAtomContainer_String_IChemObjectBuilder")
public static IAtomContainer getAtomContainer(String formulaString, IChemObjectBuilder builder) {
return MolecularFormulaManipulator.getAtomContainer(
MolecularFormulaManipulator.getMolecularFormula(formulaString, builder));
}
/**
* Returns the Elements ordered according to (approximate) probability of occurrence.
*
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Expand Up @@ -695,6 +695,15 @@ public void testGetAtomContainer_IMolecularFormula_IAtomContainer(){

}

@Test
public void testGetAtomContainer_String_IChemObjectBuilder() {
String mf = "C2H4";
IAtomContainer atomContainer =
MolecularFormulaManipulator.getAtomContainer(
mf, DefaultChemObjectBuilder.getInstance());
Assert.assertEquals(6, atomContainer.getAtomCount());
}


@Test
public void testMolecularFormulaIAtomContainer_to_IAtomContainer2(){
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