R/504-readMolFromSmi.R
readMolFromSmi.Rd
Read Molecules from SMILES Files and Return Parsed Java Molecular Object or Plain Text List
readMolFromSmi(smifile, type = c("mol", "text"))
smifile | Character vector, containing SMILES file location(s). |
---|---|
type |
|
A list, containing parsed Java molecular object or character strings.
This function reads molecules from SMILES strings and return
parsed Java molecular object or plain text list
needed by extractDrug...()
functions.
See readMolFromSDF
for reading molecules
from SDF files and returning parsed Java molecular object.
# NOT RUN { smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi') # }# NOT RUN { mol1 = readMolFromSmi(smi, type = 'mol') mol2 = readMolFromSmi(smi, type = 'text') # }