Empty the Reaction.
Returns a new copy of the Reaction.
Returns the average bond length among reactants and products.
Returns the number of catalysts.
Merges all reactants into one Molecule and all products into another and
creates a new Reaction object from those.
Returns the reactant or product at index (starting with reactants).
Returns the total number of reactants and products.
Returns the name of the Reaction.
Returns the number of products.
Returns the number of reactants.
This method determines the largest mapping number in use (maxMapNo),
creates a boolean array[maxMapNo+1], and within this array flags every
mapping number that refers to atoms, which change bonds in the course of
the reaction. Mapped atoms that are connected to unpammed atoms are also
considered being part of the reaction center. If the reaction is unmapped
or has no reactants or products, then null is returned.
Returns whether the reaction is empty.
Returns whether the Reaction is a fragment.
Returns whether all non-hydrogen atoms are mapped and whether every reactant atom has exactly one assigned product atom.
Returns whether the molecules` atom coordinate bounds touch or overlap.
Remove all catalysts from the Reaction.
Mark the Reaction as isFragment.
Sets the name of the Reaction.
Serialize the Reaction to a MDL V2000 Reaction file.
OptionalprogramName: stringSerialize the Reaction to a MDL V3000 Reaction file.
OptionalprogramName: stringSerialize the Reaction to a reaction SMILES string.
Removes mapping numbers that are only used on one side of the reaction. Throws an exception if duplicate mapping numbers occur in reactants or products.
StaticcreateCreate a new empty Reaction.
StaticfromStaticfromCreate a new Reaction based on a MDL Reaction file (V2000 or V3000).
The RXN file's contents
StaticfromCreate a new Reaction based on a reaction SMILES string. The Reaction will contain at most one Molecule
for each component.
Add a new
Moleculein the catalysts.