public MoleculeProperty getCapMoleculeInfo ( String label ) throws CTKException , ChemistryException , IOException { for ( Attachment attachment : attachmentList ) { if ( attachment . getLabel ( ) . equalsIgnoreCase ( label ) ) { String capSmi = attachment . getCapGroupSMILES ( ) ; org . helm . chemtoolkit . MoleculeInfo info = Chemistry . getInstance ( ) . getManipulator ( ) . getMoleculeInfo ( Chemistry . getInstance ( ) . getManipulator ( ) . getMolecule ( capSmi , null ) ) ; MoleculeProperty moleculeinfo = new MoleculeProperty ( ) ; moleculeinfo . setExactMass ( info . getExactMass ( ) ) ; moleculeinfo . setMolecularFormula ( info . getMolecularFormula ( ) ) ; moleculeinfo . setMolecularWeight ( info . getMolecularWeight ( ) ) ; return moleculeinfo ; } } return null ; }
This method returns the MoleculeInfo for the input R group label of this monomer