Re: [Rdkit-discuss] 3D-Pharmacophore fingerprints ?

[Stephen O'hagan]

It appears that Eclipse PyDev code completion and syntax colouring was fooling 
me!

Get3DDistanceMatrix is  flagged as “undefined”, but code runs just fine!?

Cheers,
Steve.

From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 08 May 2014 02:52
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] 3D-Pharmacophore fingerprints ?

Hmm, it is definitely there.
If you built from source and are using the new build it should be available as: 
Chem.Get3DDistanceMatrix()

-greg


On Wed, May 7, 2014 at 3:48 PM, Stephen O'hagan 
<soha...@manchester.ac.uk<mailto:soha...@manchester.ac.uk>> wrote:
I still don’t see it in the beta of the Q1 2014 release?

From: Greg Landrum 
[mailto:greg.land...@gmail.com<mailto:greg.land...@gmail.com>]
Sent: 02 May 2014 15:00
To: Stephen O'hagan
Cc: 
rdkit-discuss@lists.sourceforge.net<mailto:rdkit-discuss@lists.sourceforge.net>
Subject: Re: [Rdkit-discuss] 3D-Pharmacophore fingerprints ?

I can find no Get3DDistanceMatrix defined?

It is, unfortunately, a new feature. It's in the github version of the rdkit 
and will be in the next release (available next week).




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