A struct for storing parameters to manipulate the calculation of fingerprints of chemical reactions
Different parameters can be chosen to influence the generation of chemical reaction fingerprints. Generally different setting should be used for structural or difference fingerprints.
|includeAgents||include the agents of a reaction for fingerprint generation |
|bitRatioAgents||in structural fingerprints it determines the ratio of bits of the agents in the fingerprint |
|nonAgentWeight||in difference fingerprints weight factor for reactants and products compared to agents |
|agentWeight||if agents are included, agents could be weighted compared to reactants and products in difference fingerprints |
|fpSize||number of bits of the fingerprint |
|fpType||kind of fingerprint used, e.g AtompairFP. Be aware that only AtompairFP, TopologicalTorsion and MorganFP were supported in the difference fingerprint. |
Definition at line 74 of file ReactionFingerprints.h.