Module rdmolops


Classes

AdjustQueryParameters
AdjustQueryWhichFlags
AromaticityModel
SanitizeFlags

Functions

AddHs
AddRecursiveQuery
AdjustQueryProperties
AssignAtomChiralTagsFromStructure
AssignRadicals
AssignStereochemistry
Cleanup
CombineMols
DeleteSubstructs
DetectBondStereoChemistry
FastFindRings
FindAllPathsOfLengthN
FindAllSubgraphsOfLengthMToN
FindAllSubgraphsOfLengthN
FindAtomEnvironmentOfRadiusN
FindPotentialStereoBonds
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_IGNOREALL
ADJUST_IGNORECHAINS
ADJUST_IGNOREDUMMIES
ADJUST_IGNORENONDUMMIES
ADJUST_IGNORENONE
ADJUST_IGNORERINGS
AROMATICITY_CUSTOM
AROMATICITY_DEFAULT
AROMATICITY_RDKIT
AROMATICITY_SIMPLE
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
_LayeredFingerprint_version
_RDKFingerprint_version
__package__

[hide private]