Reaction filtration#

Reaction filtration is a crucial step in reaction data curation. It ensures the validity of reactions used for reaction rule extraction. The current version of SynPlanner includes 11 reaction filters (see below). In brackets, it is shown how this filter should be listed in the configuration file to be activated.

The current available reaction filters in SynPlanner:

  • No reaction filter (checks if there is no reaction in the provided reaction container)

  • Compete products filter (checks if there are competing reactions)

  • Dynamic bonds filter (checks if there is an unacceptable number of dynamic bonds in CGR)

  • Small molecules filter (checks if there are only small molecules in the reaction or if there is only one small reactant or product)

  • CGR connected components filter (checks if CGR contains unrelated components (without reagents))

  • Rings change filter (checks if there is a changing ring number in the reaction)

  • Strange carbons filter (checks if there are ‘strange’ carbons in the reaction)

  • Multi-center filter (checks if there is a multicenter reaction)

  • Wrong CH-breaking filter (checks for incorrect C-C bond formation from breaking a C-H bond)

  • CC-sp3-breaking filter (checks if there is C(sp3)-C bond breaking)

  • CC-ring-breaking filter (checks if a reaction involves ring C-C bond breaking)