readMolFromSDF: Read Molecules from SDF Files and Return Parsed Java...

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Read Molecules from SDF Files and Return Parsed Java Molecular Object

Description

Read Molecules from SDF Files and Return Parsed Java Molecular Object

Usage

readMolFromSDF(sdffile)

Arguments

sdffile

Character vector, containing SDF file location(s).

Details

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

Value

A list, containing parsed Java molecular object.

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'))

mol  = readMolFromSDF(sdf)
mols = readMolFromSDF(sdfs)

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.