On Feb 19, 2008, at 9:22 AM, Peter Maas wrote:
> Hi Rajashi,
>
> Not sure if it is related to this but I'm calculating the BCUT
> descriptors
> for a part of my database but it is really terrible slow.
> I saw there was some discussion about this 2 years ago but I can't
> whether
> it was solved.
I think that got solved as I wasn't doing a clone properly. In any
case, the issue was not one of speed (but rather, other descriptor
calcs being affected because of non-local changes).
Can you send me an example of a molecule that is taking a long time?
It's possible that ring detection might be the culprit here since
BCUT's perform aromaticity detection.
Also, are you using the descriptor code? Or the descriptor UI?
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Rajarshi Guha <[EMAIL PROTECTED]>
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