Revision as of 09:44, 28 May 2016

NEEMP features several functionalities, each of those can be selected by the option --mode or -m combined with one of the following keywords:

info : display information about the training set cover : display how many molecules are covered by the given parameters set

charges : calculate EEM charges

cross : perform cross-validation

params : calculate EEM parameters

Info (-m info)

Revision as of 09:44, 28 May 2016 edit Francesco (talk \| contribs) 510 edits No edit summary ← Older edit		Revision as of 09:44, 28 May 2016 edit undo Francesco (talk \| contribs) 510 edits No edit summary Newer edit →
Line 2:		Line 2:

	''[[NEEMP \| info]]'' : display information about the training set		''[[NEEMP \| info]]'' : display information about the training set

	''[[NEEMP \| cover]]'' : display how many molecules are covered by the given parameters set		''[[NEEMP \| cover]]'' : display how many molecules are covered by the given parameters set