Display Full Similarity Matrix [message #140] |
Thu, 07 January 2016 19:20 ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
caius
Messages: 2 Registered: January 2016
|
Junior Member |
|
|
Is it possible to display the full similarity matrix, either as a separate document or within the program for export? The manual states that the matrix is calculated completely anyway when conducting similarity analysis, but the "structure pair document" only displays information on compounds with similarity > 0.8
|
|
|
|
|
Re: Display Full Similarity Matrix [message #145 is a reply to message #144] |
Fri, 15 January 2016 22:45 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) |
thomas
Messages: 693 Registered: June 2014
|
Senior Member |
|
|
The Flexophore is the only descriptor that give self-similarity values slightly below 1.0,
because under the hood the Flexophore is generated from a fresh set of representative conformers,
which every time look a little different. Nevertheless, similarity values from two different
Flexophore descriptors should usually be above 0.99 if both were generated from the same molecule.
Structure filters, chemsim() function or graphical view axis all use the same flexophore similarity
calculation, but have the same issue that there is a slight variation in similarity values, if the
flexophore is calculated multiple times.
|
|
|