Tokyo Olympic opening ceremony is coming. I hope the Olympic will be safe and secure.
Today I tested to compare fingerprints from molecule and fragments. Because if I can construct the identical fingerprint from fragments, it’s useful.
Following code is very simple example used 1,3 and 1,2 di-substituted benzene.
I calculated fingerprint of each molecule and calculated fingerprints. The result shows that tanimoto similarity of mol1 and mol2 was quite low but mol3 and mol4 is 1.0.
It indicates that fingerprint from fragments can’t consider location where the substituents are.
This is very simple example of fingerprint from fragments. But it’s worth for me to know the behavior of fragment fingerprint.
Is life worth living? 