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Update MOE licensing and svl location. We now include the necessary MOE svls with AMPL.

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I'm currently facing intermittent failures of MOE. Small chunks, 200 compounds, work fine, but a larger 5k compound dataset does not. When it does fail, I get this error

Error evaluating expression 'db_Close db_Open['smiles4moe.mdb','create']; db_ImportASCII[ascii_file: ...
['smiles4moe.mdb','mol_prep', [], [codeset: 'All_No_MOPAC_Protein']]];
dir_export_ASCIIBB ['smiles4moe.mdb',[quotes:1,titles:1]];'
Score server failed

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codecov bot commented Jul 21, 2025

Codecov Report

❌ Patch coverage is 0% with 2 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
atomsci/ddm/pipeline/featurization.py 0.00% 2 Missing ⚠️
@@            Coverage Diff             @@
##            1.8.0     #408      +/-   ##
==========================================
- Coverage   27.04%   25.33%   -1.71%     
==========================================
  Files          51       50       -1     
  Lines       13630    13514     -116     
==========================================
- Hits         3686     3424     -262     
- Misses       9944    10090     +146     
Files with missing lines Coverage Δ
atomsci/ddm/pipeline/featurization.py 48.90% <0.00%> (-6.41%) ⬇️

... and 14 files with indirect coverage changes

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@stewarthe6 stewarthe6 requested a review from mcloughlin2 July 22, 2025 20:31
It's normal to have MOE_PATH, should not make that a parameter.
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Looks fine. There's no need to have one file in the ksm_svl directory and one in the svl directory, but it doesn't hurt so never mind ;-). FYI, the code that defines the various descriptor sets is in db_desc_smp5.svl; the one we use is called All_No_MOPAC_Protein. If you want to modify it at some point to exclude the descriptors we don't use, feel free; you might ask for help from Brian.

@stewarthe6 stewarthe6 merged commit 869082b into 1.8.0 Jul 30, 2025
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4 participants