Module rdmolops
Classes
AdjustQueryParameters
AdjustQueryWhichFlags
SanitizeFlags
Functions
AddHs
AddRecursiveQuery
AdjustQueryProperties
AssignAtomChiralTagsFromStructure
AssignRadicals
AssignStereochemistry
Cleanup
CombineMols
DeleteSubstructs
FastFindRings
FindAllPathsOfLengthN
FindAllSubgraphsOfLengthMToN
FindAllSubgraphsOfLengthN
FindAtomEnvironmentOfRadiusN
FindUniqueSubgraphsOfLengthN
FragmentOnBRICSBonds
FragmentOnBonds
FragmentOnSomeBonds
Get3DDistanceMatrix
GetAdjacencyMatrix
GetDistanceMatrix
GetFormalCharge
GetMolFrags
GetSSSR
GetShortestPath
GetSymmSSSR
Kekulize
LayeredFingerprint
MergeQueryHs
MolAddRecursiveQueries
MolToSVG
MurckoDecompose
ParseMolQueryDefFile
PathToSubmol
PatternFingerprint
RDKFingerprint
RemoveHs
RemoveStereochemistry
RenumberAtoms
ReplaceCore
ReplaceSidechains
ReplaceSubstructs
SanitizeMol
SetAromaticity
SetConjugation
SetHybridization
SplitMolByPDBChainId
SplitMolByPDBResidues
UnfoldedRDKFingerprintCountBased
WedgeMolBonds
Variables
ADJUST_EMPTY
ADJUST_IGNOREDUMMIES
ADJUST_RINGSONLY
ADJUST_SETALL
LayeredFingerprint_substructLayers
SANITIZE_ADJUSTHS
SANITIZE_ALL
SANITIZE_CLEANUP
SANITIZE_CLEANUPCHIRALITY
SANITIZE_FINDRADICALS
SANITIZE_KEKULIZE
SANITIZE_NONE
SANITIZE_PROPERTIES
SANITIZE_SETAROMATICITY
SANITIZE_SETCONJUGATION
SANITIZE_SETHYBRIDIZATION
SANITIZE_SYMMRINGS
__package__
[hide private]