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Pydantic Validation Errors not written to .log files #193

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christophhillisch opened this issue Jan 29, 2025 · 0 comments
Open

Pydantic Validation Errors not written to .log files #193

christophhillisch opened this issue Jan 29, 2025 · 0 comments

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@christophhillisch
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christophhillisch commented Jan 29, 2025

Hi,

I believe it would be convenient if errors occurring during REINVENT runs would be written into the log file.
As an example. I messed up my input .toml file and get the error

pydantic_core._pydantic_core.ValidationError: 1 validation error for ScorerConfig 
component.0.QED
  Input should be a valid dictionary [type=dict_type, input_value=[{'endpoint': [{'weight':... 'name': 'QED Score'}]}], input_type=list]
  For further information visit https://errors.pydantic.dev/2.7/v/dict_type

but the latest line in the log files is

10:45:12 <INFO> Creating filter component custom_alerts
10:45:12 <INFO> Creating scoring component MolecularWeight

Furthermore, a "sanity check" of the entire config file done before any actual work on reinvent is started would be great.
As an example staged_learning.toml requires "stage2_scoring.toml" to be present. Since this is done in the second stage, REINVENT fails very late into the run. An error that could be detected much earlier by checking if all files required by the config can be opened by reading.

This overlaps a bit with the already open issue 187 regarding the missing error in the log files.

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