ChemmineR (version 2.24.2)

atomblock: 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

Value

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

Details

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References

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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])