[Cdk-devel] [ cdk-Bugs-939250 ] adjustBondOrdersToValency does not give correct double bonds

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Bugs item #939250, was opened at 2004-04-21 12:52
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Peter Murray-Rust (petermr)
Assigned to: Nobody/Anonymous (nobody)
Summary: adjustBondOrdersToValency does not give correct double bonds

Initial Comment:
In running a large number (ca 1000) molecules through 
CDK to generate bond orders we found that most did 
not have the required number of double bonds and 
some were misplaced.

We start from molecules with an exact number of 
explicit hydrogen atoms (in CML) and bond orders set to 
1(or S). We then convert to CDK, adjust bond orders 
and return. The result for allopurinol is attached. 

(I can't say exactly what version of CDK bbut it's before 
2004-03-07).

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