[Cdk-devel] [ cdk-Bugs-885512 ] MDLWriter fail to record stereochemistry

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Bugs item #885512, was opened at 2004-01-27 14:38
Message generated for change (Comment added) made by egonw
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Category: cdk-io module
Group: None
>Status: Closed
>Resolution: Accepted
Priority: 5
Submitted By: Ricardo Stefani (rstefani)
>Assigned to: Egon Willighagen (egonw)
Summary: MDLWriter fail to record stereochemistry

Initial Comment:
The MDLWriter Class fails to write the correct
stereochemistry of bonds when the bond property is
STEREO_BOND_UP_INV or STEREO_BOND_DOWN_INV which is
declared in CDKConstants as 2 and -2 respectively. As
in method MDLWriter.writelmolecule the test is made
only for values 1 and -1, the method fail to correctely
record the stereochemistry of bonds when the property
*is not* STEREO_BOND_UP or STEREO_BOND_DOWN.

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>Comment By: Egon Willighagen (egonw)
Date: 2004-01-30 15:43

Message:
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Indeed. I've modified to code so that it will output those 
too. 

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