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Updated for the new FP api by Jonathan

Change-Id: I11abe3b02a2df286bb012c21bb2f167be6e281b5
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egonw committed Jul 28, 2012
1 parent 2abf5a1 commit 8939f04931ea1d301d7c37236031b624b83c84c0
@@ -224,8 +224,8 @@ public void testMultithreadedUsage() throws Exception {


IFingerprinter fp = new PubchemFingerprinter();
BitSet bs1 = fp.getFingerprint(mol1);
BitSet bs2 = fp.getFingerprint(mol2);
BitSet bs1 = fp.getBitFingerprint(mol1).asBitSet();
BitSet bs2 = fp.getBitFingerprint(mol2).asBitSet();

class FpRunner implements Callable<BitSet> {
IAtomContainer mol;
@@ -236,7 +236,7 @@ public BitSet call() throws Exception {
BitSet fp = null;
IFingerprinter fpr = new PubchemFingerprinter();
try {
fp = fpr.getFingerprint(mol);
fp = fpr.getBitFingerprint(mol).asBitSet();
} catch (CDKException e) {
e.printStackTrace(); //To change body of catch statement use File | Settings | File Templates.
}
@@ -64,6 +64,6 @@ public void testUnsupportedMethod() throws Exception {
SignatureFingerprinter fingerprinter = new SignatureFingerprinter(0);
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IAtomContainer mol = sp.parseSmiles("O(NC)CC");
fingerprinter.getFingerprint(mol);
fingerprinter.getBitFingerprint(mol);
}
}

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