On 02/01/2011 05:37 AM, Daniel Zaharevitz wrote:
> We will be
> looking to find a set of fingerprints that
> 1) never (or as close to never as we can get) return a value of 1.0
> for different structures.
I'm not sure that's it's implemented in OpenBabel, but if it's a 2D
structural descriptor yo
On Feb 1, 2011, at 4:49 AM, Chris Morley wrote:
> On 01/02/2011 07:12, Andrew Dalke wrote:
>> On Jan 31, 2011, at 8:15 PM, chakravar...@ncbs.res.in wrote:
>>> I noticed that molecules such as Myristic acid and Palmitic acid
>>> have same
>>> similarity score of 1,
>> ...
>>> I am thinking of m
On Mon, Jan 31, 2011 at 10:28 AM, SALDANA MIRANDA Diego
wrote:
> Hi,
>
> I would like to know if there is an article or a page explaining the
> conversion to canonical SMILES in detail, I would like to reference it in an
> article.
There is no paper describing the algorithm in detail (yet). Howev
On 01/02/2011 07:12, Andrew Dalke wrote:
> On Jan 31, 2011, at 8:15 PM, chakravar...@ncbs.res.in wrote:
>> I noticed that molecules such as Myristic acid and Palmitic acid have same
>> similarity score of 1,
> ...
>> I am thinking of modifying Tanimoto score to other coefficient's like
>> Kulczy
Hi,
I would like to know if there is an article or a page explaining the
conversion to canonical SMILES in detail, I would like to reference it
in an article.
Thank you very much,
Diego Saldana
__
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