Molecules similarity comparing 2D fingerprint - All vs All screening to obtain a similarity matrix

KNIME Analytics Platform
1

Hi All,

I have a list of molecules (sdf file) and I’d like to compare All vs All using their 2D fingerprints. The aim is to obtain a similarity matrix in which for each pair of compounds I have their similarity score.

I known that there are some nodes to do that, for example “Similarity Search” node. The problem is that I have a list as input and I have to compare All vs All and not All vs a single template. Could some one give me some suggestions to do that?

Thanks in advance.

2

Hi tommasopalomba,
I found a similar question already answered in the forum: https://forum.knime.com/t/similarity-matrix-tanimoto/39870. Does this help?
Best regards,
Tugrul

1 Like
3

This topic was automatically closed 90 days after the last reply. New replies are no longer allowed.