Re: [Cdk-devel] Fwd: [ cdk-Bugs-1969156 ] atomtype macthing and configuring overwrites exact mass

[Rajarshi G. <rg...@in...>]

On Oct 26, 2008, at 10:17 AM, Egon Willighagen wrote:

> On Sun, Oct 26, 2008 at 3:02 PM, Rajarshi Guha <rg...@in...>  
> wrote:
>> On Oct 26, 2008, at 9:50 AM, Egon Willighagen wrote:
>>> On Sun, Oct 26, 2008 at 2:46 PM, Rajarshi Guha <rg...@in...>
>> For example, the source of this report was the fact that SDF reading
>> sets the exact mass. I didn't realize this till it was overwritten.
>
> Right... that actually sounds like a but... did you file a report  
> for that?

No

>
>> Obviously one could write super defensive code and check every
>> property beforehand, but that's not always practical (and also
>> inefficient).
>
> No, it depends on the application... no idea why the SDFile reader is
> actually perceiving atom types... not sure if it should at all...

Well one could argue that exact mass is not really an atom type  
property so it is OK for it to be set (though it should then be set  
by all readers)

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Rajarshi Guha  <rg...@in...>
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