fmcsR (version 1.14.2)

fmcsR-package: A FMCS solver package.

Description

The package consists of two main functions, fmcs which computes the flexible MCS between two SDF objects. And fmcsBatch runs the FMCS algorithm on a SDFset.

Details

ll{ Package: fmcsR Type: Package Version: 1.0 Date: 2012-02-01 }

Examples

library(fmcsR)
data(sdfsample)
sdfset <- sdfsample
result1 <- fmcs(sdfset[[1]], sdfset[[2]])
result2 <- fmcs(sdfset[[1]], sdfset[[2]], au=3)
result3 <- fmcs(sdfset[[1]], sdfset[[2]], bu=3)
result4 <- fmcs(sdfset[[1]], sdfset[[2]], au=1, bu=1)
result5 <- fmcs(sdfset[[1]], sdfset[[2]], matching.mode="aromatic")
result6 <- fmcs(sdfset[[1]], sdfset[[2]], au=2, bu=1, matching.mode="aromatic")

fmcsBatch(sdfset[[1]], sdfset[1:3])
fmcsBatch(sdfset[[1]], sdfset[1:3], au=2)
fmcsBatch(sdfset[[1]], sdfset[1:3], bu=1)
fmcsBatch(sdfset[[1]], sdfset[1:3], matching.mode="aromatic", au=1, bu=1)