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The class org.openscience.cdk.structgen.SingleStructureRandomGenerator
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nows seems to be funtional. Run the graphical test
org.openscience.cdk.test.SingleStructureRandomGeneratorTest
and add more structures to the panel using the "More" button.
In order to use this class,  use MFAnalyser to get an AtomContainer from
a molecular formula string.
Assign hydrogen counts to each heavy atom. The hydrogens should not be
in the atom pool but should be assigned implicitly to the heavy atoms in
order to reduce computational cost.
 Assign this AtomContainer to the
SingleStructureRandomGenerator and retrieve a randomly generated, but correctly bonded
Structure by using the generate() method. You can then repeatedly call
the generate() method in order to retrieve further structures.


git-svn-id: https://cdk.svn.sourceforge.net/svnroot/cdk/trunk/cdk@232 eb4e18e3-b210-0410-a6ab-dec725e4b171
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steinbeck committed Sep 7, 2001
1 parent 9622fda commit 5e15181
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