small changes for MCES - Githubissues

pluskal-lab / MassSpecGym

MassSpecGym: A benchmark for the discovery and identification of molecules

MIT License

9 stars 3 forks source link

small changes for MCES #28

Closed f-kretschmer closed 3 months ago

f-kretschmer commented 3 months ago

using always_stronger_bound=False makes computations a lot faster and only has an effect on instances with distance > threshold
MCES distance can be a float because of aromatic bonds that have weight 1.5

f-kretschmer commented 3 months ago

always_stronger_bound is now the default value (True) again, because using the stronger bound (always) leads to lower/more accurate MCES distances for values above the threshold, which makes more sense for the benchmarks where the baselines rarely reach MCES distances below the threshold.

In summary, this PR only adds this option to the code, without changing its value -- as well as change the return type annotation from int to float.

roman-bushuiev commented 3 months ago

Great, thank you!