@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
I still don’t see it in the beta of the Q1 2014 release?
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 02 May 2014 15:00
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] 3D-Pharmacophore fingerprints ?
I can find no Get3DDistanceMatrix defined
:* Greg Landrum [mailto:greg.land...@gmail.com]
*Sent:* 02 May 2014 15:00
*To:* Stephen O'hagan
*Cc:* 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
done here as the documentation is a bit Spartan.
Is there any reference to a journal article?
Cheers,
Steve.
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 01 May 2014 14:57
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] 3D-Pharmacophore
On Fri, May 2, 2014 at 3:52 PM, Stephen O'hagan soha...@manchester.ac.ukwrote:
Hi Greg,
Should that be :
dm = Chem.GetDistanceMatrix(mol)
nope, that's the 2D (topological) distance matrix that is generated by
default.
I can find no Get3DDistanceMatrix defined?
It is,
Would it be possible to generate 3D-pharmacophore fingerprints similar to the
existing 2D ones?
Dr. Steve O'Hagan,
Computer Officer,
Bioanalytical Sciences Group,
School of Chemistry,
Manchester Institute of Biotechnology,
University of Manchester,
131, Princess St,
Steve,
On Thu, May 1, 2014 at 12:23 PM, Stephen O'hagan
soha...@manchester.ac.ukwrote:
Would it be possible to generate 3D-pharmacophore fingerprints similar
to the existing 2D ones?
Yes. The function Generate.Gen2DFingerprint() takes an optional argument
dMat which can be used to provide
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