forEachMol: For Each Mol

In ChemmineOB: R interface to a subset of OpenBabel functionalities

Description

Reads in molecules from the given string in the given format and calls function f on each molecule. The results are then combinded using the reduce function, if given.

Usage

forEachMol(inFormat, inString, f, reduce)

Arguments

inFormat	Format of string in source. This can be any OpenBabel format such as "SDF" or "SMILES". A full list can be found by executing "obabel -L formats".
inString	The compounds to generate fingerprints for. The format should be exactly what would be in a file of the same format. Newlines can be represented with "\n".
f	A function taking one OBMol reference and possibly returning a result.
reduce	This function will be passed to the Reduce function along with the results of all the f calls. This can be used to combine the results.

Value

The result will be a List of return values from the f function if not reduce function was given. Otherwise it will be the result of the reduce function applied to the results of the f function.

Author(s)

Kevin Horan

Examples

## Not run: 
	molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",
                        identity,c)

## End(Not run)

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