Skip to main content

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 [5456] 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