Re: [Cdk-devel] CML roundtrip issue - patch

[Nina J. <ni...@ac...>]

Aleksey,

I have tested and fixed only atom properties; do you have tests for others?

Regards,
Nina



ant...@ya... wrote:
> Hi all,
>
> Probably a bit late question, but - what about custom bond properties and custom molecule properties in a molecule set or a reaction - are these assigned correctly?
>
> Regards
>
> Aleksey
>
> --- Nina Jeliazkova <ni...@ac...> schrieb am Mo, 25.8.2008:
>
>   
>> Von: Nina Jeliazkova <ni...@ac...>
>> Betreff: Re: [Cdk-devel] CML roundtrip issue - patch
>> An: "Daniel Zaharevitz" <Zah...@ma...>, "Nina Jeliazkova" <ni...@ac...>
>> CC: "cdkdevel" <cdk...@li...>
>> Datum: Montag, 25. August 2008, 14:02
>> Hi All,
>>
>> Attached is the patch for the [ 1930029 ] bug. Sorry,
>> didn't manage to upload
>> it in sourceforge :(
>>
>> Best regards,
>> Nina
>>
>> Daniel Zaharevitz <Zah...@ma...> wrote:
>>
>>     
>>> On Aug 25, 2008, at 4:19 AM, Nina Jeliazkova wrote:
>>>
>>>       
>>>> Hi Aleksey, all,
>>>>
>>>> I've added a comment and example to the bug
>>>>         
>> 1930029 Aleksey had  
>>     
>>>> submitted and
>>>> IMHO it should be reopened.
>>>>
>>>> http://sourceforge.net/tracker/index.php? 
>>>>
>>>>         
>> func=detail&aid=1930029&group_id=20024&atid=120024
>>     
>>>> The test is attached in this email, since it
>>>>         
>> seems there is no way  
>>     
>>>> to attach a
>>>> file for a closed bug.
>>>>
>>>>
>>>>         
>>> I have noticed this and also problems with atom
>>>       
>> labels. I started to  
>>     
>>> look into fixes, but the startup costs associated with
>>>       
>> learning the  
>>     
>>> details of the parsing slowed me down and I also got
>>>       
>> tied up with our  
>>     
>>> program's mainframe migration. I do plan to work
>>>       
>> on this some more,  
>>     
>>> so if anyone makes progress, please make sure to post
>>>       
>> details, leave  
>>     
>>> comments, etc. I think ultimately CDK needs a richer
>>>       
>> model for a  
>>     
>>> property, but obviously the first step is to get the
>>>       
>> simple  
>>     
>>> properties working correctly.
>>>
>>> DanZ
>>>
>>>
>>>
>>> /********************************************
>>>     Daniel Zaharevitz
>>>     Chief, Information Technology Branch
>>>     National Cancer Institute
>>>     Zah...@ma...
>>> ********************************************/
>>>
>>>
>>>
>>>
>>>
>>>       
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