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Tanimoto dissimilarity results question
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Eleftherios

Joined: 25 Mar 2015
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Link to postPosted: Thu May 14, 2015 4:33 pmPost subject: Tanimoto dissimilarity results question Reply with quote

Dear ChemAxon,

In the following two molecules the dissimilarity score I get between them, using the screenmd CF -M Tanimoto command, is 0.00

How it is possible since one of them has an extra carbon?

 

Regards,

Terry

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Fri May 15, 2015 10:49 amPost subject: Reply with quote

Dear Terry, 

The reason why the similarity is 1.0 between the two molecules above is that in the CF fingerprint setting the size of the C chain "feature" is smaller than the length of the side chain in your example. This means that all C chains that are longer than this pre-set feature size will be identified as equal. For example if this value is 4, all C chains that are longer than 4 will be identified as equal.

I hope this helps. 

Daniel

Eleftherios

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Link to postPosted: Fri May 15, 2015 3:45 pmPost subject: Reply with quote

Dear Daniel,

Thank you very much for your answer.

Regards,

Terry

Daniel
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Link to postPosted: Fri May 15, 2015 4:20 pmPost subject: Reply with quote

Hi Terry, 

One more comment: you can set this feature length in the corresponding XML config file, that is in the CFP configuration XML. 

Daniel

Eleftherios

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Link to postPosted: Mon May 18, 2015 12:05 pmPost subject: Reply with quote

Dear Daniel,

Many thanks again!

Terry

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