cdkFormula-class {rcdk} | R Documentation |
This class handles molecular formulae. It provides extra information
such as the IMolecularFormula
Java object, elements contained and
number of them.
Objects can be created using new
constructor and filled with a specific mass and window accuracy.
No notes yet.
Miguel Rojas-Cherto (miguelrojasch@yahoo.es)
A parallel effort to expand the Chemistry Development Kit: http://cdk.sourceforge.net
get.formula
,
set.charge.formula
,
get.isotopes.pattern
,
isvalid.formula
,