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update docker file
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YojanaGadiya committed Jun 25, 2024
1 parent 2b09cd7 commit 022dad3
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3 changes: 3 additions & 0 deletions Dockerfile
Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ COPY requirements.txt $HOME/kg/requirements.txt
COPY pages $HOME/kg/pages/
COPY AMR-KG_Database.py $HOME/kg/AMR-KG_Database.py
COPY data $HOME/kg/data/
COPY amrkg_chemspace.html $HOME/kg/amrkg_chemspace.html
COPY start-script.sh $HOME/kg/start-script.sh
RUN mkdir $HOME/kg/models

Expand All @@ -41,4 +42,6 @@ RUN pip install --no-cache-dir -r requirements.txt \
USER $USER
EXPOSE 8501

HEALTHCHECK CMD curl --fail http://localhost:8501/_stcore/health

ENTRYPOINT ["./start-script.sh"]
13 changes: 13 additions & 0 deletions data/test_metrics.tsv
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@@ -0,0 +1,13 @@
accuracy cohen_kappa macro_precision macro_recall macro_f1 roc_auc
mhfp6_rf 0.83572535543427 0.7570162802383791 0.8411580870496945 0.8248311490446179 0.8318048984957583 0.8806684753004681
ecfp4_rf 0.8276396469240617 0.7454598408663294 0.8304294724638738 0.8178971198648584 0.823333407687971 0.8758076165062592
rdkit_rf 0.8221817936796711 0.7376210641358192 0.8273291662731874 0.8138671505455821 0.8202414606485462 0.872777540827311
rdkit_xgboost 0.8177346539990566 0.7316339055588967 0.8191256070276746 0.8103066920623764 0.8145214573314246 0.8704435933736053
maccs_rf 0.8157806077757563 0.7304048645759196 0.8101409699422518 0.812011304346962 0.8109411517958007 0.8717405912508163
mhfp6_xgboost 0.7979246681490466 0.7075176891924446 0.7809232904625876 0.8014475305331686 0.78793574889594 0.8646431650965282
erg_rf 0.7994070480425848 0.7052334465882522 0.7934617071874537 0.789882313705779 0.7914546053672007 0.8573397450132312
ecfp4_xgboost 0.790175864160097 0.6936500898178094 0.7720321072463749 0.7822023354017943 0.7753415695808032 0.8527249475339698
erg_xgboost 0.7722525436291355 0.6678200562808112 0.7547653339790833 0.762631148911251 0.7571226566610245 0.8398394862976853
chem_phys_rf 0.7550030321406913 0.6430215072527655 0.7314038919674181 0.7421950305770897 0.7362220228849625 0.8267472746292575
maccs_xgboost 0.7499494643218112 0.6426989005678065 0.7207908587045759 0.7597273608811865 0.7348328362760567 0.8364472829195282
chem_phys_xgboost 0.7190890101745165 0.59057558063444 0.6900782565255867 0.7006608948849191 0.6934155859619872 0.7995045815675158

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