Entering edit mode
10.4 years ago
Zhilong Jia
★
2.2k
I want to get the descriptor of some compounds, but the function eval.desc alwayls tell error.
data:
CID: 175540 (CID_175540.sdf can be get from PubChem)
code
#! /usr/bin/Rscript
require(rcdk)
drug.mols <- load.molecules(molfiles="./CID_175540.sdf")
descNames <- unique(unlist(sapply(get.desc.categories(), get.desc.names)))
drug.descs <- eval.desc(drug.mols, descNames, verbose=T)
But, Error:
Processing BasicGroupCountDescriptor
Error in if (is.na(dval)) return(NA) : argument is of length zero
Calls: eval.desc -> lapply -> FUN
In addition: Warning message:
In is.na(dval) : is.na() applied to non-(list or vector) of type 'NULL'
Execution halted
AcidicGroupCountDescriptor
is the same.
Thank you.
I can reproduce the issue. It seems to me to be a bug...
I filed a bug report here.