On Feb 13, 2009, at 9:14 PM, TJ O'Donnell wrote:
Yes, INnChI is unique across different packages. This is because
there is one definitive source for the code and algorithm. This was
a design goal of InChI.
Or to twist TJ's words around .. it's exactly the same as with
canonical SMILES - ev
Hi George
Yes, INnChI is unique across different packages. This is because
there is one definitive source for the code and algorithm. This was
a design goal of InChI.
TJ O'Donnell
George Oakman wrote:
Hi,
Thanks a lot for the speedy response.
Yes, this is what I was suspecting - slightly
2009/2/13 George Oakman :
> Hi,
>
> Thanks a lot for the speedy response.
>
> Yes, this is what I was suspecting - slightly different conventions (in this
> case probably to do with which branch to deal with first) will lead to
> different results.
>
> The book I was referring to is An Introduction
Hi,
Thanks a lot for the speedy response.
Yes, this is what I was suspecting - slightly different conventions (in this
case probably to do with which branch to deal with first) will lead to
different results.
The book I was referring to is An Introduction to Chemoinformatics from A.R.
Lea
On Feb 13, 2009, at 6:20 PM, George Oakman wrote:
One of the first example I have been playing with is the canonical
SMILES for Aspirin.
..
This gave me the following result:
CC(Oc1c1C(O)=O)=O
But I was expecting
CC(=O)Oc1c1C(=O)O)
The canonical SMILES is canonical only o
Hi all,
I am very new to the RDKit and am in the process of running a few test to
understand how things are working.
One of the first example I have been playing with is the canonical SMILES for
Aspirin. This is the piece of code I put together:
RWMol *mol=new RWMol();
//Atoms for Aspi
On Feb 13, 2009, at 6:41 AM, Greg Landrum wrote:
I'm leaving for vacation this morning and have limited time, so I'm
going to just attach my test data. The rest I'm really looking forward
to spending some time with later. I will have email access while gone,
but I won't be as responsive as normal
Dear Andrew,
I'm leaving for vacation this morning and have limited time, so I'm
going to just attach my test data. The rest I'm really looking forward
to spending some time with later. I will have email access while gone,
but I won't be as responsive as normal.
On Fri, Feb 13, 2009 at 5:16 AM, A
[There's a lot here. I was experimenting with an approach but
ended up doubtful, but in need of a good test set.
Greg? Is your test data set of 1,000 compounds available? And
your fragments? I want to do some experiments of my own.
Anyone else? Know any good representative collection of
structur
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