[Cdk-devel] [ cdk-Bugs-799672 ] Wrong handling of multi-letter atom symbols

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Bugs item #799672, was opened at 2003-09-03 11:01
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Category: org.openscience.cd.fingerprint
Group: None
Status: Open
Resolution: None
Priority: 9
Submitted By: Christoph Steinbeck (steinbeck)
Assigned to: Christoph Steinbeck (steinbeck)
Summary: Wrong handling of multi-letter atom symbols

Initial Comment:
This bug was reported by email by Brenton M. Saunders:



After the DFS path search, symmetric patterns are

checked for by using string reversal.  This breaks on

multi-letter atoms.  So, the path CCC-Cl and Cl-CCC are

the same path; however, when reversed the latter path

becomes CCC-lC.  Path generation should be done on the

atom ID instead, then only 

converted to letters prior to hashing.  I'm not a java

programmer, but this is what I would do in c++: make a

vector of int in place of the string.  On each atom to

append, I'd push back the atomic number shifted left by

8 bits.  

On bonds, I'd push back the bond order.  

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