mcs2sdfset: Return MCS object as SDFset

In girke-lab/fmcsR-release: Mismatch Tolerant Maximum Common Substructure Searching

Description

Helper function to run atomsubset from ChemmineR library on MCS objects in order to obtain their results in SDFset format.

Usage

mcs2sdfset(x, ...)

Arguments

x	Object of class MCS
...	Arguments to be passed to/from other methods.

Details

Returns MCS data in form of a list containing two SDFset objects, one for the query and one for the target structure.

Value

List with two SDFset objects.

Note

...

Author(s)

Thomas Girke

References

...

See Also

fmcs

Examples

library(fmcsR)
data(sdfsample)
sdfset <- sdfsample
mcs <- fmcs(sdfset[[1]], sdfset[[2]], au=2, bu=1, matching.mode="aromatic")
mcs2sdfset(x=mcs, type="new")
mcs2sdfset(x=mcs, type="old")[[1]][[1]] 
plot(mcs2sdfset(x=mcs, type="new")[[1]][1]) 

girke-lab/fmcsR-release documentation built on May 17, 2019, 5:27 a.m.