[Cdk-devel] [ cdk-Bugs-800894 ] Smiles Parser/Generator Problems

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Bugs item #800894, was opened at 2003-09-05 00:54
Message generated for change (Settings changed) made by tjdeep
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Category: None
Group: None
Status: Open
>Resolution: Works For Me
>Priority: 1
Submitted By: Jaya Deep Tunuguntla (tjdeep)
Assigned to: Nobody/Anonymous (nobody)
Summary: Smiles Parser/Generator Problems

Initial Comment:
I'm having trouble using the smiles parser and

generator classes in org.openscience.cdk.smiles

directory, especially in creating smiles that

incorporate stereochemistry (bond up and bond down). 

In addition, sometime when I generate smiles, there is

an "SP1" string in the smiles, however, the parser does

not understand the string.  



Can someone please suggest a way of overcoming the

above problems and generating / parsing smiles better. 



Thanks.

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Comment By: Egon Willighagen (egonw)
Date: 2003-09-15 03:46

Message:
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This is a algorithm inconsistency and should be considered a

bug.

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