Table 2

Algorithms, implemented in AMBIT REST services

CDK descriptors

http:/ / host:port/ ambit2/ algorithm/ org.openscience.cdk.qsar.descriptor s.molecular webcite.*

Weka [51] machine learning algorithms

http://host:port/ambit2/algorithm/LR webcite

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

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

Toxtree [20] modules

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

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

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

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

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

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

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

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

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

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

pKa [53] prediction

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

Applicability domain algorithms [54-56]

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

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

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

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

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

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

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

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

Superservice

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

InChI

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

MOPAC descriptors

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

MopacOriginalStructure

3D structure optimization via MOPAC

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

SOME [57]

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

DescriptorSOMEShell

MCSS

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

Fingerprints, used in similarity searching

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

Generate data for accelerating substructure search

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

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

Retrieve structures from non-OpenTox online services

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

Jeliazkova and Jeliazkov Journal of Cheminformatics 2011 3:18   doi:10.1186/1758-2946-3-18