db.subset {ChemmineR}R Documentation

Subset a descriptor database and return a sub-database for the selected compounds

Description

'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.

Usage

db.subset(db, cmps)

Arguments

db The database generated by 'cmp.parse'
cmps An array of indecies that correspond to a set of selected compounds from the database

Details

'db.subset' creates a sub-database from 'db' by only including infomration that is relevant to compounds indexed by 'cmps'.

Value

Return a descriptor database for the selected compounds. The format of the database is compatible with the one returned by cmp.parse.

See Also

cmp.parse, sdf.subset

Examples

# load sample database from web
db <- cmp.parse("http://bioweb.ucr.edu/ChemMineV2/static/example_db.sdf")
# create a sub-database for the 1st and 2nd compound in that SDF
db_new <- db.subset(db, c(1, 2))

[Package ChemmineR version 1.8.0 Index]