fingerprintOB: Fingerprints from OpenBabel

Description Usage Arguments Value Author(s) Examples

Description

Generates fingerprints from SDFsets using OpenBabel. The name of the fingerprint can also be set and can be anything available through OpenBabel. You can see what this list is by executing "obabel -L fingerprints". Results are returned as an FPset.

Usage

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fingerprintOB(sdfSet, fingerprintName)

Arguments

sdfSet

Input compounds to generate fingerprints for.

fingerprintName

The name of the fingerprint in Open Babel. A list of available names can be found by executing "obabel -L fingerprints". Currently that list is: "FP2", "FP3", "FP4", and "MACCS".

Value

An FPset with an element for each given compound.

Author(s)

Kevin Horan

Examples

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	## Not run: 
		data(sdfsample)
		fpset = fingerprintOB(sdfsample)
	
## End(Not run)

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.