atomblock {ChemmineR} | R Documentation

## 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])

[Package ChemmineR version 3.44.0 Index]