Calling SanitizeMol() does call UpdatePropertyCache(). The function is just
there for the times one doesn't want/need to do a full sanitization.
On Sun, Sep 4, 2016 at 6:53 AM +0200, "Ling Chan" wrote:
Hello Greg,
Is UpdatePropertyCache "heavy"? If not, is it possible to fold it i
Hello Greg,
Is UpdatePropertyCache "heavy"? If not, is it possible to fold it into
SanitizeMol, so that users only need to remember the SanitizeMol function
for refreshing a molecule?
Thank you.
Ling
On Mon, Aug 29, 2016 at 10:41 PM, Greg Landrum
wrote:
> Hi Brian,
>
> On Tue, Aug 30, 2016 at
:19 PM
Subject: RE: [Rdkit-discuss] protonating proper tertiary amines
To: Greg Landrum
Cc:
Hello All,
I just inserted the test smile string as shown in the code below. This should
just test the function and not how molecule information is passed to it. I can
see that the molecular formula
August 31, 2016 7:49 PM
To: Bennion, Brian
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] protonating proper tertiary amines
On Thu, Sep 1, 2016 at 1:01 AM, Bennion, Brian
>
wrote:
On one compute node with one thread, two reagents are combined in a synthesis
function a
On Thu, Sep 1, 2016 at 1:01 AM, Bennion, Brian wrote:
>
> On one compute node with one thread, two reagents are combined in a
> synthesis function and then the tertNitrogenProt function is called and the
> current molecule is passed through to be searched for the tertiary nitrogen
> and protonate
ndrum [greg.land...@gmail.com]
Sent: Wednesday, August 31, 2016 11:01 AM
To: Bennion, Brian
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] protonating proper tertiary amines
hmm, perplexing.
How about we try something simple.
Instead of doing real molecules that may be propri
molName3=molName1+'NH+_'+str(tertNHnum)+'_XO'
> totalMolecules=oximeSubStructSearch(moleculeH,molName3,w_sdf,w_
> smi)
> tertNHnum += 1
> else:
> print "No tertiary nitrogen matches"
> return(molecule,tertNHnum)
> return (moleculeH,tertNHnum)
> ########
> ###
print "No tertiary nitrogen matches"
return(molecule,tertNHnum)
return (moleculeH,tertNHnum)
##
From: Greg Landrum [greg.land...@gmail.com]
Sent: Monday, August 29, 2016 10:41 PM
To: Bennion, Brian
Cc: rdkit-discuss@lists.sourceforge.net
Sub
Hi Brian,
On Tue, Aug 30, 2016 at 6:41 AM, Bennion, Brian wrote:
>
> I have seemed to hit a wall with what seems like a simple task.
>
> First, I have ~9800 compounds that have a primary amine for a reaction
> that I am completing in rdkit.
> About 250 of those compounds have a tertiary alkylami
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