rdkit.Chem.Scaffolds package

Submodules

• rdkit.Chem.Scaffolds.MurckoScaffold module
  • GetScaffoldForMol()
  • MakeScaffoldGeneric()
  • MurckoScaffoldSmiles()
  • MurckoScaffoldSmilesFromSmiles()
• rdkit.Chem.Scaffolds.rdScaffoldNetwork module
  • BRICSScaffoldParams()
  • CreateScaffoldNetwork()
  • EdgeType
    • EdgeType.Fragment
    • EdgeType.Generic
    • EdgeType.GenericBond
    • EdgeType.Initialize
    • EdgeType.RemoveAttachment
    • EdgeType.names
    • EdgeType.values
  • NetworkEdge
    • NetworkEdge.beginIdx
    • NetworkEdge.endIdx
    • NetworkEdge.type
  • NetworkEdge_VECT
    • NetworkEdge_VECT.append()
    • NetworkEdge_VECT.extend()
  • ScaffoldNetwork
    • ScaffoldNetwork.counts
    • ScaffoldNetwork.edges
    • ScaffoldNetwork.molCounts
    • ScaffoldNetwork.nodes
  • ScaffoldNetworkParams
    • ScaffoldNetworkParams.collectMolCounts
    • ScaffoldNetworkParams.flattenChirality
    • ScaffoldNetworkParams.flattenIsotopes
    • ScaffoldNetworkParams.flattenKeepLargest
    • ScaffoldNetworkParams.includeGenericBondScaffolds
    • ScaffoldNetworkParams.includeGenericScaffolds
    • ScaffoldNetworkParams.includeScaffoldsWithAttachments
    • ScaffoldNetworkParams.includeScaffoldsWithoutAttachments
    • ScaffoldNetworkParams.keepOnlyFirstFragment
    • ScaffoldNetworkParams.pruneBeforeFragmenting
  • UpdateScaffoldNetwork()

Module contents