Clustering and speed

User 711a66e1d5

08-08-2012 15:09:56

Why do I get different clustering pattern with different speed. Normal and fast speed gives same results, but very fast mode gives more clustering. What speed shoud be used for data set set of ~150 compounds.

ChemAxon 60613ab728

14-08-2012 07:52:18

Dear Nina,

I suppose you use libMCS for the clustering. And you refer /Cluster/Options.../MCS Options in the Menu.

MCS Options can be:
- normal
- fast
- very fast

These options correspond to the command line, see below.

The list of options as listed with libmcs -h:

Usage: libmcs [input file] [options]

-h, --help this help message

-v, --verbose progress monitoring and other messages

-e, --exact exact MCS recognition

-f, --fast fast, yet fairly accurate MCS recognition

-t, --turbo fastest and less reliable MCS recognition

Thus, it is better to use the option "normal", which correspond to "-e, --exact exact MCS recognition."

With higher speed you would sacrifice some level of accuracy.

Best Regards,