Hi,
Thank you all very much for all the detailed information, the link to the Dr.
Dobb's article might become very useful.
Does someone know if I can assume that the canonical SMILES of RDKit are the
same as the Open Babel ones?
Am I doing something wrong in responding to the
On Feb 17, 2009, at 9:18 AM, George Oakman wrote:
Does someone know if I can assume that the canonical SMILES of
RDKit are the same as the Open Babel ones?
I wouldn't assume that without a lot of testing. My assumption
is that canonical SMILES generation is so implementation
sensitive that
2009/2/17 Andrew Dalke da...@dalkescientific.com:
On Feb 17, 2009, at 9:18 AM, George Oakman wrote:
Does someone know if I can assume that the canonical SMILES of
RDKit are the same as the Open Babel ones?
You can assume they are not the same. No attempt has been made to make
them consistent.
On Fri, Feb 13, 2009 at 11:21 PM, Andrew Dalke
da...@dalkescientific.com wrote:
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
On Feb 17, 2009, at 12:40 PM, Greg Landrum wrote:
Well, now I'm incredibly behind in all this. I will try to slowly
catch up.
That'll teach you not to take a vacation. ;)
Seriously though, I was writing as I worked, which means there's
a lot of verbiage and places where I wasn't clear on
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