atomblock: Return atom block

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

Return atom block

Description

Returns atom block(s) from an object of class SDF or SDFset.

Usage

atomblock(x)

Arguments

x	object of class SDF or SDFset

Details

...

Value

matrix if SDF is provided or list of matrices if SDFset is provided

Author(s)

Thomas Girke

References

...

See Also

header, atomcount, bondblock, datablock, cid, sdfid

Examples

## SDF/SDFset instances
data(sdfsample)
sdfset <- sdfsample
sdf <- sdfset[[1]]

## Extract atome block
atomblock(sdf)
atomblock(sdfset[1:4])

## Replacement methods
sdfset[[1]][[2]][1,1] <- 999
sdfset[[1]]
atomblock(sdfset)[1:2] <- atomblock(sdfset)[3:4]
atomblock(sdfset[[1]]) == atomblock(sdfset[[3]]) 
view(sdfset[1:2])

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