Add logging at high-level landmarks or common debug points #86
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ntBre
approved these changes
Nov 25, 2024
| @@ -127,9 +134,11 @@ def _minimize_constrained( | |||
| except (KeyError, AssertionError): | |||
| pass | |||
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| LOGGER.debug(f"Creating molecule, with conformer, from {input.mapped_smiles=}") | |||
| molecule = Molecule.from_mapped_smiles(input.mapped_smiles, allow_undefined_stereo=True) | |||
| molecule.add_conformer(Quantity(input.coordinates, "angstrom")) | |||
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I could see the coordinates themselves being interesting for a super-involved debugging session, but it would also produce a ton of output.
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Yeah I'm inclined to keep those out of STDOUT unless we really want to include them - currently DEBUG is, I think, large enough to parse through with some skill but not so large it'll fill up disks with log files
Co-authored-by: Brent Westbrook <[email protected]>
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The goals here are basically to have