prop_OB: Properties from OpenBabel

In ChemmineOB: R interface to a subset of OpenBabel functionalities

Description

Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF","title", "TPSA".

Usage

prop_OB(obmolRefs)

Arguments

obmolRefs

A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to compute properites for. If you have your molecules in string format, you can create a list of OBMol references using the forEachMol function, see the example.

Value

Returns a data frame with the following OpenBabel descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF", "title", "TPSA".

Author(s)

Kevin Horan

Examples

	## Not run:  # remove when ubuntu 16.04 bug fixed
		molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
		prop_OB(molRefs)
	
## End(Not run)

ChemmineOB documentation built on April 13, 2021, 6:03 p.m.