forEachMol: For Each Mol

Description Usage Arguments Value Author(s) Examples

View source: R/wrappers.R

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

1
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

1
2
	molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",
                        identity,c)

ChemmineOB documentation built on Nov. 1, 2018, 2:06 a.m.