Add job-name to generate_optimized_molecules#21
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JoshuaMeyers wants to merge 1 commit intoBenevolentAI:masterfrom
Open
Add job-name to generate_optimized_molecules#21JoshuaMeyers wants to merge 1 commit intoBenevolentAI:masterfrom
JoshuaMeyers wants to merge 1 commit intoBenevolentAI:masterfrom
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Our guacamol scoring functions do not have a name as part of the object. Its also not straightforward to add a 'name' to the various ScoringFunction's.
However each scoring function is named e.g. Celecoxib rediscovery. So this PR allows that name to be input (optionally) to the
generate_optimized_moleculesfunction.This allows us to write intermediate files from generators, that have knowledge of the scoring function name.
Backwards compatibility is preserved!