Major update spring 2021 #4

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opened 2025-10-14 17:21:16 -06:00 by navan · 0 comments

navan commented

2025-10-14 17:21:16 -06:00

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Originally created by @Jonas-Verhellen on 2/27/2021

Maintenance overhaul of the code base, but no major new features for users.

Major changes:

Introduction of a Molecule type which binds the smiles-string, descriptor vector and fitness value together.
More logging during an argenomic run: lineage of a molecule becomes tractable
Memoisation of molecules has shifted from fitness call to arbiter.
Smarts for functional groups are (tentatively/temporarily) removed from mutation list

*Originally created by @Jonas-Verhellen on 2/27/2021* Maintenance overhaul of the code base, but no major new features for users. Major changes: - Introduction of a _Molecule_ type which binds the smiles-string, descriptor vector and fitness value together. - More logging during an argenomic run: lineage of a molecule becomes tractable - Memoisation of molecules has shifted from fitness call to arbiter. - Smarts for functional groups are (tentatively/temporarily) removed from mutation list