fingerprint_OB: Fingerprints from OpenBabel

Description Usage Arguments Value Author(s) Examples

View source: R/wrappers.R

Description

Generates fingerprints using OpenBabel. The compound format can be specified as anything supported by OpenBabel. The fingerprint name can also be specified.

Usage

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fingerprint_OB(obmolRefs, fingerprintName)

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.

fingerprintName

The name of the fingerprint to generate. A list of available names can be found with "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".

Value

A matrix of binary values is returned. There is a row for each compound. The length of a row is determined by the fingerprint specified.

Author(s)

Kevin Horan

Examples

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	molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
	fingerprint_OB(molRefs,"FP3")

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