fmcsR-package: A FMCS solver package.

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

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

Package:	fmcsR
Type:	Package
Version:	1.0
Date:	2012-02-01

Author(s)

Yan Wang

Maintainer: Yan Wang <[e-mail]>

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)

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