R/plotmcs-test-fctn.R
In koopmans-michaela/mcs-qsar: Runs MCSS on curated Hansch library
stringfrag <- "NC1=CC=CC=C1*"
stringmatch <- "*C1=CC=CC=C1"
matchfrag <- smiles2sdf(stringmatch)
frag <- smiles2sdf(stringfrag)
outm <- fmcsR::fmcs(matchfrag, frag) #Runs MCS between match molecule and original fragment to get the output information in MCS format for use in the plotMCS visualization function
fmcsR::plotMCS(outm)
koopmans-michaela/mcs-qsar documentation built on May 17, 2019, 8:16 a.m.
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stringfrag <- "NC1=CC=CC=C1*"
stringmatch <- "*C1=CC=CC=C1"
matchfrag <- smiles2sdf(stringmatch)
frag <- smiles2sdf(stringfrag)
outm <- fmcsR::fmcs(matchfrag, frag) #Runs MCS between match molecule and original fragment to get the output information in MCS format for use in the plotMCS visualization function
fmcsR::plotMCS(outm)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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