Module rdChemReactions


Classes

CartesianProductStrategy
ChemicalReaction
EnumerateLibrary
EnumerateLibraryBase
EnumerationParams
EnumerationStrategyBase
EvenSamplePairsStrategy
FingerprintType
ROMolList
RandomSampleAllBBsStrategy
RandomSampleStrategy
ReactionFingerprintParams
SanitizeFlags
VectMolVect
VectSizeT
VectorOfStringVectors

Functions

Compute2DCoordsForReaction
CreateDifferenceFingerprintForReaction
CreateStructuralFingerprintForReaction
EnumerateLibraryCanSerialize
GetChemDrawRxnAdjustParams
GetDefaultAdjustParams
HasAgentTemplateSubstructMatch
HasProductTemplateSubstructMatch
HasReactantTemplateSubstructMatch
HasReactionAtomMapping
HasReactionSubstructMatch
IsReactionTemplateMoleculeAgent
PreprocessReaction
ReactionFromMolecule
ReactionFromRxnBlock
ReactionFromRxnFile
ReactionFromSmarts
ReactionToMolecule
ReactionToRxnBlock
ReactionToSmarts
ReactionToSmiles
ReduceProductToSideChains
RemoveMappingNumbersFromReactions
SanitizeRxn
UpdateProductsStereochemistry

Variables

SANITIZE_ADJUST_REACTANTS
SANITIZE_ALL
SANITIZE_ATOM_MAPS
SANITIZE_MERGEHS
SANITIZE_NONE
SANITIZE_RGROUP_NAMES
__package__

[hide private]