header: Return header block

Description Usage Arguments Details Value Author(s) References See Also Examples

Description

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

Usage

1
header(x)

Arguments

x

object of class SDF or SDFset

Details

...

Value

named character vector if SDF is provided or list of named character vectors if SDFset is provided

Author(s)

Thomas Girke

References

...

See Also

atomblock, atomcount, bondblock, datablock, cid, sdfid

Examples

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

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

## Replacement methods
sdfset[[1]][[1]][1] <- "test"
sdfset[[1]]
header(sdfset)[1] <- header(sdfset[2])  
view(sdfset[1:2])

ChemmineR documentation built on May 31, 2017, 12:23 p.m.

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