Re: [Cdk-devel] [Cdk-user] Surface

[Rajarshi G. <raj...@gm...>]

Actaully the TPSA descriptor is fine. The OP saw the error when
calling NumericalSurface directly. Descriptors that use this already
handle the exceptions that might occur from the surface area
calculations. So we're OK.

(Also TPSA is look up based, so doesn't need analytical surface area)

On Wed, May 19, 2010 at 6:48 AM, Rajarshi Guha <raj...@gm...> wrote:
> On Wed, May 19, 2010 at 2:49 AM, Egon Willighagen
> <ego...@gm...> wrote:
>> On Wed, May 19, 2010 at 8:45 AM, Rajarshi Guha <raj...@gm...> wrote:
>>> Benzene is the edge case here - but it looks like he was trying to
>>> work with 2D molecules in general
>>
>> Ah, OK. I did not pick that up from the message...
>>
>> Anyway, it *is* a bug of course... the TPSA descriptor should not
>> throw an Exception,
>
> Correct
>
>> but just return NA, and an error message
>> "Expecting 3D coordinates". Was that filed?
>
> We reworked molecular descriptors to not throw exceptions - looks like
> TPSA escaped that last refactoring
>
> --
> Rajarshi Guha
> NIH Chemical Genomics Center
>



-- 
Rajarshi Guha
NIH Chemical Genomics Center