set.property {rcdk} | R Documentation |
This function allows one to add a keyed property to a molecule. The
key must be a string, but the value can be string, numeric or even an
arbitrary Java object (of class jobjRef
)
set.property(molecule, key, value)
molecule |
A Java object of class IAtomContainer |
key |
A string naming the property |
value |
The value of the property. This can be character,
integer, double or of class jobjRef |
None
Rajarshi Guha (rguha@indiana.edu)
get.property
,
get.properties
,
remove.property
smiles <- 'c1ccccc1' mol <- parse.smiles(smiles) set.property(mol, 'prop1', 23.45) set.property(mol, 'prop2', 'inactive') get.properties(mol)