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

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

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.

Author(s)

Nan Xiao <https://nanx.me>

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)

Example output

OpenJDK 64-Bit Server VM warning: Can't detect primordial thread stack location - find_vma failed

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.