grepSDFset: String search in 'SDFset'

In ChemmineR: Cheminformatics Toolkit for R

Description

Convenience grep function for string searching in SDFset containers.

Usage

grepSDFset(pattern, x, field = "datablock", mode = "subset", ignore.case = TRUE, ...)

Arguments

pattern	search pattern
x	SDFset
field	delimits search to specific section in SDF; can be header, atomblock, bondblock or datablock
mode	if mode = "index", then the match positions are returned as vector; if mode = "subset", a list with SDF components is returned where every entry has at least one query match
ignore.case	TRUE turns off case sensitivity
...	option to pass on additional arguments

Details

...

Value

numeric	index vector where the name field contains the component positions in the SDFset and the values the row positions in each sub-component.
list	if mode = "subset"

Author(s)

Thomas Girke

References

...

See Also

Class: SDFset

Examples

## Instances of SDFset class
data(sdfsample)
sdfset <- sdfsample

## String Searching in SDFset
q <- grepSDFset("65000", sdfset, field="datablock", mode="subset") 
as(q, "SDFset")
grepSDFset("65000", sdfset, field="datablock", mode="index") 

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.