speed of Reactor 3.2

We've been testing the upgrade of Reactor 3.1.7 to 3.2 and have noticed that some reactions are much slower in the new version. It really adds up when we run a substrate though a few hundred reactions. The following one of the more obvious examples:





Reactor 3.1.7:


react -v -r bt0088.mrv "CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23"


Total running time (ms) : 229


Reaction setting (ms) : 141


Reactant setting (ms) : 14


Reaction processing (ms): 74





Reactor 3.2:


react -v -r bt0088.mrv "CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23"


Total running time (ms) : 5409


Reaction setting (ms) : 5256


Reactant setting (ms) : 6


Reaction processing (ms): 147

There are lot of improvements in Reactor 3.2, one of these is the automatic handling of the reaction scheme's mapping style. It means, that you do not have to specify the mapping style of the input reaction using the --mapping-style command line option, or the GUI, it is handled automatically.





The increased reaction setting time (5256 ms vs. 141 ms) is caused by a bug in this mechanism. We will correct this bug ASAP.





Best regards,


Zsolt