db.subset: Subset a descriptor database and return a sub-database for...

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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

## 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))

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.