sdfAdjust: Adjust SDF or MOL files corresponding to OpenBabel standards

In gindeanikita/Chem: Basic Cheminformatics utilities

Adjust SDF or MOL files corresponding to OpenBabel standards

Description

Adjust the format of SDF and MOL files in order they to correspond to OpenBabel standards and be readable in ChemmineR, ChemmineOB and rcdk packages.

Usage

sdfAdjust(sdfFile, origin, directory, saveNewFile, newFileName)

Arguments

sdfFile	Name of the SDF or MOL file to read.
origin	By default "file". If is "file" sdfFile is a mol or sdf file located in a directory. If is "txt" then sdfFile is a vector of strings (e.g. readed from PubChem server...).
directory	By default is the active working directory given by getwd() function. Otherwise, indicate the file location with no final "/".
saveNewFile	By default is FALSE and do not saved the default file in the indicated directory.
newFileName	By default is "<sdfFile>_Adjusted.sdf".

Value

Returns a SDF or MOL vector of strings which can be imported directly into ChemmineR package through read.SDFset() or read.SDFstr().

gindeanikita/Chem documentation built on May 1, 2022, 5:20 p.m.