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"PathFp" fingerpring bug? [message #245] Fri, 17 March 2017 10:30
arofab is currently offline  arofab
Messages: 2
Registered: March 2017
Junior Member
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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