Hi James,
On Mon, Jun 21, 2010 at 5:54 PM, James Davidson wrote:
> Thanks Greg - this is great! I must confess, I was eager to try this out
> asap - but have not built rdkit before. I did start having a go over the
> weekend on my home PC (Windows MCE2005) but ran into a couple of unexpected
.land...@gmail.com]
Sent: 18 June 2010 06:08
To: rdkit-discuss@lists.sourceforge.net
Cc: James Davidson
Subject: Re: [Rdkit-discuss] A couple of questions regarding ReactionFromSmarts
Dear all,
A followup/update on a request from a couple weeks ago:
On Fri, Jun 4, 2010 at 6:13 AM, Greg Landrum wrote:
Dear all,
A followup/update on a request from a couple weeks ago:
On Fri, Jun 4, 2010 at 6:13 AM, Greg Landrum wrote:
> On Thu, Jun 3, 2010 at 7:51 PM, James Davidson
> wrote:
>>
>> (1) I see that the reaction objects can be created from MDL Reaction
>> Files/Blocks - is there a way to do the
mes
-Original Message-
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: Fri 04/06/2010 05:13
To: James Davidson
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] A couple of questions regarding ReactionFromSmarts
Dear James,
On Thu, Jun 3, 2010 at 7:51 PM, J
On Fri, Jun 4, 2010 at 9:31 AM, James Davidson wrote:
> Thanks for the help, Greg - my reaction SMARTS are now behaving themselves!
Excellent. I'm glad to hear it.
> I must confess, I had not actually realised that the documentation from
> install (ie the 'Book') was different to the 'Getting St
Dear James,
On Thu, Jun 3, 2010 at 7:51 PM, James Davidson wrote:
>
> First of all, I'd like to start by saying how much I've been enjoying
> exploring the functionality of RDKit - great job, Greg!
Thanks!
> I have a couple of questions regarding
> 'rdkit.Chem.AllChem.ReactionFromSmarts':
>
> (
Hi,
First of all, I'd like to start by saying how much I've been enjoying
exploring the functionality of RDKit - great job, Greg!
I have a couple of questions regarding
'rdkit.Chem.AllChem.ReactionFromSmarts':
(1) I see that the reaction objects can be created from MDL Reaction
Files/Blocks -
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