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library(openbabelR)
convertTest <- function(){
smi = "cc1cccc1c"
inStr = openbabelR:::istreamFromString(smi)
outStr = openbabelR:::ostreamToString()
conv = openbabelR:::OBConversion(inStr,outStr)
message("setting formats")
openbabelR:::OBConversion_SetInAndOutFormats(conv,"SMI","SDF")
message("converting")
openbabelR:::OBConversion_Convert(conv)
str = openbabelR:::stringFromOstream(outStr)
print(str)
}
descriptorTest <- function(){
mol = openbabelR:::OBMol()
smi = "cc1cccc1c"
inStr = openbabelR:::istreamFromString(smi)
conv = openbabelR:::OBConversion(inStr)
message("setting formats")
openbabelR:::OBConversion_SetInAndOutFormats(conv,"SMI","SDF")
message("reading mol")
openbabelR:::OBConversion_Read(conv,mol)
message("finding type")
desc = openbabelR:::OBDescriptor_FindType("logP")
message("predicting")
p= openbabelR:::OBDescriptor_Predict(desc,mol)
message("value: ",p)
strDesc = openbabelR:::OBDescriptor_FindType("cansmi")
cansmi = openbabelR:::stringp()
openbabelR:::OBDescriptor_GetStringValue(strDesc,mol,cansmi$cast())
message("cansmi: ",cansmi$value())
}
convertTest()
descriptorTest()
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