Read Molecules from SDF Files and Return Parsed Java Molecular Object

Read Molecules from SDF Files and Return Parsed Java Molecular Object

Usage

readMolFromSDF(sdffile)

Arguments

sdffile

Character vector, containing SDF file location(s).

Value

A list, containing parsed Java molecular object.

Details

This function reads molecules from SDF files and return parsed Java molecular object needed by extractDrug... functions.

See also

See readMolFromSmi for reading molecules by SMILES string and returning parsed Java molecular object.

Examples

sdf  = system.file('compseq/DB00859.sdf', package = 'Rcpi')
sdfs = c(system.file('compseq/DB00859.sdf', package = 'Rcpi'),
         system.file('compseq/DB00860.sdf', package = 'Rcpi'))
# \donttest{
mol  = readMolFromSDF(sdf)
#> Error in loadMolecules(normalizePath(sdffile)): The package "rcdk" is required to load molecular structures
mols = readMolFromSDF(sdfs)# }
#> Error in loadMolecules(normalizePath(sdffile)): The package "rcdk" is required to load molecular structures