Chemalot specifications

Information


Unique identifier OMICS_19313
Name Chemalot
Software type Toolkit/Suite
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux
Programming languages Java
License Apache License version 2.0
Computer skills Advanced
Stability Stable
Requirements quacpac, szybki, gaussian, bmin, moebatch
Maintained Yes

Subtools


  • sdf2Tab
  • sdfAggregator
  • sdfBinning
  • sdfGrep
  • sdfSdfMerger
  • sdfSliceByRe
  • sdfSorter
  • sdfSplicer
  • sdfTabMerger
  • sdfTagTool
  • tab2sdf
  • tabTabMerger
  • sdfMDLSSSMatcher
  • sdf2DAlign
  • sdfEnumerator
  • sdfMolSeparator
  • sdfNormalizer
  • sdfSmartsGrep
  • sdfStructureTagger
  • sdfTorsionScanner
  • sdfTransformer
  • sdfRGroupExtractor
  • AEREAExporter
  • dataLoader
  • sdfExport
  • sdfSdfExporter
  • sdfRRandomForestCreator
  • sdfRModelPredictor
  • sdfRSVMCreator
  • RModelManager
  • sdfALogp
  • sdfCalcProps
  • sdfCNS_MPO
  • sdfEStateCalculator
  • sdfRingSystemExtractor
  • sdfTopologicalIndexer
  • sdfFractionIonized
  • sdfLE
  • sdfRGroupCalcProps
  • sdfCFP
  • sdfCluster
  • sdfFingerprinter
  • sdfCatsIndexer
  • sdfFPCluster
  • sdfFPNNFinder
  • sdfFPSphereExclusion
  • sdfMACCSKeys
  • sdfMCSSNNFinder
  • sdfMCSSSphereExclusion
  • sdfGroovy
  • sdfSubRMSD
  • sdfMultiplexer
  • sdfAlign
  • g2sdf
  • sdf2g
  • gOpty
  • qTorsionMultiplexer
  • QTorsionProfileGenerator
  • sdfMMMinimize
  • sdminimize
  • sdfConformerSampler
  • sdfMMConfAnalysis
  • sdfRMSDNNFinder
  • sdfRMSDSphereExclusion

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Maintainers


  • person_outline Alberto Gobbi <>
  • person_outline Man Ling Lee <>

Chemalot article

Chemalot institution(s)
Discovery Chemistry, Genentech Inc., South San Francisco, CA, USA; Denali Therapeutics, South San Francisco, CA, USA; KNIME.com AG, Zurich, Switzerland; gNova Scientifc Software, San Diego, CA, USA

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