cmp.duplicated: quickly detect compound duplication in a descriptor database

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

quickly detect compound duplication in a descriptor database

Description

'cmp.duplicated' detects duplicated compounds from a descriptor database generated by 'cmp.parse'. Two compounds are said to duplicate each other when their descriptors are the same.

Usage

    cmp.duplicated(db, sort = FALSE, type=1)

Arguments

db	The desciptor database, in the format returned by 'cmp.parse'.
sort	Whether to sort the descriptors for a compound. See details.
type	Returns results as vector (type=1) or data frame (type=2).

Details

'cmp.duplicated' will take the descriptors in the descriptor database, concatenate all descriptors for the same compound into a string, and use this string as the identification of a compound. If two compounds share the same identification string, they are said to duplicate each other.

'cmp.duplicated' assume the the database passed in as argument to follow the format generated by 'cmp.parse'. That is, 'db' is a list, 'db$descdb' is a list, and each entry of 'db$descdb' is an array of numeric values that give descriptors for one compound.

By default, 'cmp.duplicated' will assume the descriptors for a compound is already sorted. That is each entry in 'db\$descdb' is a sorted array. This is true for database generated by 'cmp.parse'. If you generate the database using some other tools, you might want to enable sorting.

Value

Returns a logic array, telling whether a compound in the database is a duplication of a compound appearing before this one. For example, if the i-th element of the array is TRUE, it means that the i-th compound in the database is a duplication of a compound listed before this compound in the database.

The returned array can be used to remove duplication. Simply use it to index the descriptor database.

If you are interested in what compound is duplicated, you can do a search in the database with cutoff set to 1.

Author(s)

Y. Eddie Cao

See Also

cmp.parse, cmp.search

Examples

## 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

## Manually create a duplication (here compound 1 and 10)
db[10] <- db[1]

## Find duplication
dup <- cmp.duplicated(db)
dup
cid(db[dup])

## Remove all duplications 
db <- db[!dup]

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