datablock2ma: SDF data blocks to matrix

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

SDF data blocks to matrix

Description

Convert data blocks in SDFset to character matrix with datablock2ma, then store its numeric columns as numeric matrix and its character columns as character matrix.

Usage

datablock2ma(datablocklist, cleanup = " \\(.*", ...)   

splitNumChar(blockmatrix)

Arguments

datablocklist	list of data block vectors; can be created with datablock(sdfset)
blockmatrix	matrix returned by datablock2ma
cleanup	character pattern to be used to clean up the name fields of the data block vectors; the exact pattern matches are replaced by nothing (deleted).
...	option to pass on additional arguments

Details

...

Value

datablock2ma	character matrix
splitNumChar	list with two components, a numeric matrix and a character matrix

Author(s)

Thomas Girke

References

...

See Also

Classes: SDFset

Examples

## SDFset instance
data(sdfsample)
sdfset <- sdfsample

# Convert data block to matrix  
blockmatrix <- datablock2ma(datablocklist=datablock(sdfset)) 
blockmatrix[1:4, 1:4]

# Split matrix to numeric matrix and character matrix
numchar <- splitNumChar(blockmatrix=blockmatrix)
names(numchar)
numchar[[1]][1:4,] 
numchar[[2]][1:4,] 

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