addNewFeatures {ChemmineR} | R Documentation |
Adds new features to a database without adding any data. Note that if you are loading new data anyway, it is much more efficient to use the loadSdf function and include the new features then. This function will have to read all compounds out of the database first.
addNewFeatures(conn, featureGenerator)
conn |
A database connection object, such as is returned by |
featureGenerator |
A function which returns a data frame containing the
new features. It may also contain features which are
already in the database, these will simply be
ignored. See the description of |
No value is returned.
Kevin Horan
#create and initialize a new SQLite database conn = initDb("test.db") data(sdfsample) #just load the data with no features or descriptors ids=loadSdf(conn,sdfsample) addNewFeatures(conn, function(sdfset) data.frame(MW = MW(sdfset), rings(sdfset,type="count",upper=6, arom=TRUE)) ) unlink("test.db")