db.subset {ChemmineR} | R Documentation |
'db.subset' will take a descriptor database generated by 'cmp.parse' and an
array of indecies, and return a new database for compounds
corresponding to these indecies. The returned value is a descriptor database as returned by the cmp.parse
function.
db.subset(db, cmps)
db |
The database generated by 'cmp.parse' |
cmps |
An array of indecies that correspond to a set of selected compounds from the database |
'db.subset' creates a sub-database from 'db' by only including infomration that is relevant to compounds indexed by 'cmps'.
Return a descriptor database for the selected compounds. The format of the database is compatible with the one returned by cmp.parse
.
## Note: this functionality has become obsolete since the introduction of the ## 'apset' S4 class. ## Load sample SD file # data(sdfsample); sdfset <- sdfsample ## Generate atom pair descriptor database for searching # apset <- sdf2ap(sdfset) ## Loads same atom pair sample data set provided by library data(apset) db <- apset olddb <- apset2descdb(db) ## Create a sub-database for the 1st and 2nd compound in that SDF db_sub <- db.subset(olddb, c(1, 2))