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Table 2 Algorithms, implemented in AMBIT REST services

From: AMBIT RESTful web services: an implementation of the OpenTox application programming interface

CDK descriptors

http://host:port/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.*

Weka [51] machine learning algorithms

http://www.host:port/ambit2/algorithm/LR

 

http://host:port/ambit2/algorithm/SimpleKMeans

 

http://host:port/ambit2/algorithm/J48

Toxtree [20] modules

http://host:port/ambit2/algorithm/toxtreecarc

 

http://host:port/ambit2/algorithm/toxtreecramer

 

http://host:port/ambit2/algorithm/toxtreecramer2

 

http://host:port/ambit2/algorithm/toxtreeeye

 

http://host:port/ambit2/algorithm/toxtreemichaelacceptors

 

http://host:port/ambit2/algorithm/toxtreeskinirritation

 

http://host:port/ambit2/algorithm/toxtreeskinsens

 

http://host:port/ambit2/algorithm/toxtreemic

 

http://host:port/ambit2/algorithm/toxtreeverhaar

 

http://host:port/ambit2/algorithm/toxtreesmartcyp[52]

pKa [53] prediction

http://host:port/ambit2/algorithm/pka

Applicability domain algorithms [54–56]

http://host:port/ambit2/algorithm/distanceCityBlock

 

http://host:port/ambit2/algorithm/distanceEuclidean

 

http://host:port/ambit2/algorithm/fpmissingfragments

 

http://host:port/ambit2/algorithm/fptanimoto

 

http://host:port/ambit2/algorithm/leverage

 

http://host:port/ambit2/algorithm/distanceMahalanobis

 

http://host:port/ambit2/algorithm/nparamdensity

 

http://host:port/ambit2/algorithm/pcaRanges

Superservice

http://host:port/ambit2/algorithm/superservice

InChI

http://host:port/ambit2/algorithm/ambit2.descriptors.InChI??

MOPAC descriptors

http://host:port/ambit2/algorithm/ambit2.mopac.

 

MopacOriginalStructure

3D structure optimization via MOPAC

http://host:port/ambit2/algorithm/ambit2.mopac.MopacShell

SOME [57]

http://host:port/ambit2/algorithm/ambit2.some.

 

DescriptorSOMEShell

MCSS

http://host:port/ambit2/algorithm/mcss

Fingerprints, used in similarity searching

http://host:port/ambit2/algorithm/fingerprints

Generate data for accelerating substructure search

http://host:port/ambit2/algorithm/smartsprop

 

http://host:port/ambit2/algorithm/struckeys

Retrieve structures from non-OpenTox online services

http://host:port/ambit2/algorithm/finder