From 68ebdfda4556431f5060d07874f2497872b6ae63 Mon Sep 17 00:00:00 2001 From: Yojana Gadiya <45199062+YojanaGadiya@users.noreply.github.com> Date: Mon, 24 Jun 2024 11:34:42 +0200 Subject: [PATCH] update docker file --- Dockerfile | 9 + amrkg_chemspace.html | 1489 +++++++++++++++++++++++++ pages/1_Chemical_Space_Exploration.py | 2 +- 3 files changed, 1499 insertions(+), 1 deletion(-) create mode 100644 amrkg_chemspace.html diff --git a/Dockerfile b/Dockerfile index 352f33c..7fe80bd 100644 --- a/Dockerfile +++ b/Dockerfile @@ -25,6 +25,15 @@ COPY data $HOME/kg/data/ COPY models/ $HOME/kg/models/ COPY start-script.sh $HOME/kg/start-script.sh +RUN apt-get install curl -y +RUN curl https://zenodo.org/api/records/3407840/files/chem_phys_rf.pkl -o $HOME/kg/models/chem_phys_rf.pkl -L +RUN curl https://zenodo.org/api/records/3407840/files/ecfp_rf.pkl -o $HOME/kg/models/ecfp_rf.pkl -L +RUN curl https://zenodo.org/api/records/3407840/files/erg_rf.pkl -o $HOME/kg/models/erg_rf.pkl -L +RUN curl https://zenodo.org/api/records/3407840/files/maccs_rf.pkl -o $HOME/kg/models/maccs_rf.pkl -L +RUN curl https://zenodo.org/api/records/3407840/files/maccs_xgboost.pickle.dat -o $HOME/kg/models/maccs_xgboost.pickle.dat -L +RUN curl https://zenodo.org/api/records/3407840/files/mhfp6_rf.pkl -o $HOME/kg/models/mhfp6_rf.pkl -L +RUN curl https://zenodo.org/api/records/3407840/files/rdkit_rf.pkl -o $HOME/kg/models/rdkit_rf.pkl -L + RUN pip install --no-cache-dir -r requirements.txt \ && chmod +x start-script.sh \ && chown -R $USER:$USER $HOME \ diff --git a/amrkg_chemspace.html b/amrkg_chemspace.html new file mode 100644 index 0000000..d6b64c8 --- /dev/null +++ b/amrkg_chemspace.html @@ -0,0 +1,1489 @@ + + + + + + + + + + + + + + + + + + + + +
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+ + + + + + + + \ No newline at end of file diff --git a/pages/1_Chemical_Space_Exploration.py b/pages/1_Chemical_Space_Exploration.py index a9c4b59..cd4d0de 100644 --- a/pages/1_Chemical_Space_Exploration.py +++ b/pages/1_Chemical_Space_Exploration.py @@ -53,7 +53,7 @@ You can zoom in, pan, and hover over the points to view the compound structure.""" ) -HtmlFile = open("../figures/amrkg_chemspace.html", "r", encoding="utf-8") +HtmlFile = open("./amrkg_chemspace.html", "r", encoding="utf-8") source_code = HtmlFile.read() components.html(source_code, height=500, scrolling=True)