[Cdk-devel] [ cdk-Bugs-642456 ] IChI reader does not map atoms

[<no...@so...>]

Bugs item #642456, was opened at 2002-11-22 19:46
You can respond by visiting: 
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>Category: org.openscience.cdk.io
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Peter Murray-Rust (petermr)
>Assigned to: Egon Willighagen (egonw)
Summary: IChI reader does not map atoms

Initial Comment:
The IChI reader (V1.3) does not appear to read the
<atom.orig-nbr>
element so that atoms in the final structure are garbled. This 
means that IChI does not output correct connection tables.



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>Comment By: Egon Willighagen (egonw)
Date: 2002-11-22 20:59

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The documentation states that this informaion is auxiliary.
As such it should not be necessary for the identifier
itself. Description of the <basic> element describes how
atoms are numbered. The output by the IChI program even says
"Auxiliary info is not a part of the identifier, it is not
unique". In any case, v1.3 does indeed not read
<atom.orig-nbr>. Could you elaborate why this is a bug, i.e.
explain why the garbling is actually caused by the missing
<atom.orig-nbr>?

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You can respond by visiting: 
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