Files in koopmans-michaela/mcs-qsar

Runs MCSS on curated Hansch library

.RData

.Rbuildignore

.Rhistory

.gitignore

CTSinput.json

CTSinput2.json

DESCRIPTION

NAMESPACE

R/choosetypefctn.R R/create-lookup-add-to-internal.R R/ctsinput-script.R R/fmcsforCTS.R R/fmcsforpckg.R R/fmcslookupfctn.R R/handlejsonfctn.R R/handlesdffctn.R R/handlesmisetfctn.R R/handlesmistringfctn-forpckgfctn.R R/handlesmistringfctn.R R/importjson.R R/load-packages-dev-mcs.R R/plotmcs-test-fctn.R

R/sysdata.rda

R/test-script.R README.md

fmcs-output.csv

frag index 300.SDF

frag index 900 - smiles - no tab.smi

frag index 900 - smiles.csv

frag index 900 - smiles.smi

frag index 900 - smiles.txt

frag index 900.csv

frag index 900.sdf

man/hello.Rd

mcs-qsar.Rproj

mcsstry3 - old proj version.Rproj

output-json.csv

output-json.json

output-json.txt

output-nomatch.json

output-smiles.smi

smiles.smi

testlookup.csv

koopmans-michaela/mcs-qsar documentation built on May 17, 2019, 8:16 a.m.