I would like to ask what is the fingerprint that is being used in LibMCS for clustering?
Also on LibMCS, I would to ask if there is a MinimumCS as a preset, no matter what you can set as a MaximumCS?
Thank you very much!
I still do not understand the difference between the hashed fingerprints and fingerprints?
We have many fingerprints to use, Chemical Hashed Fingerpint is one of them. The Chemical Hashed Fingerprint is basically a linear fingerprint that uses hashing to create the binary representation of the fingerprint. You can find a very detailed explanation of how we generate it in the following manual:
I hope this helps to clarify your problem. Feel free to ask if not.
Thank you very much for the information, my understanding is better now!
I also have another question!
I did my clustering with LibMCS and set the minimum component substructure to 9, but two of my clusters have been created with a common substructure of 7 atoms
I would like to ask if there is an explanations for this as it is confusing.? Normally these three molecules should be singletons.
Can you send us the data necessary for us to reproduce this issue? The molecule set, and the settings of the clustering. We would need further data to investigate this issue.