| "PathFp" fingerpring bug? [message #245] |
Fri, 17 March 2017 10:30 |
arofab
Messages: 2
Registered: March 2017
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Junior Member |
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Hello,
it seems there is an error in "PathFp" descriptor calculation, where some '1' bits are outputted as '0' bits
Looking at the code (4.5.1 version), the createDescriptor() method in com.actelion.research.chem.descriptor.DescriptorHandlerPFP51 2 class, there seem to be an error during the translation from java.util.BitSet into an int[] array, where i and j variables appear to be switched in line 60 of DescriptorHandlerPFP512.java file, where:
if (bitset.get(32 * i + j))
should be:
if (bitset.get(32 * j + i))
Greetings.
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