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clean up
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CleanData.py

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Data-Preprocess.Py

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Diagrams/Graphs/Benchmark1k2101.png

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Diagrams/Graphs/CSARHiQ36.png

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Diagrams/Graphs/Test2016290.png

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Diagrams/Graphs/Train.png

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Diagrams/Graphs/Validation.png

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Diagrams/visualizations.ipynb

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"cells": [
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"cell_type": "code",
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"execution_count": 1,
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"metadata": {},
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"cell_type": "code",
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" main_ax.set(xlim=(0, 12), ylim=(0, 12))\n",
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" main_ax.grid(True)\n",
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" main_ax.plot([0, 12], [0, 12], 'k--')\n",
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" main_ax.set_xlabel('Predicted pKa', fontsize=12)\n",
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" main_ax.set_ylabel('Experimental pKa', fontsize=12)\n",
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" main_ax.set_xlabel('Predicted pKd', fontsize=12)\n",
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" main_ax.set_ylabel('Experimental pKd', fontsize=12)\n",
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" main_ax.legend(loc='upper left') # Adding the legend\n",
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"\n",
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" x_hist_ax.hist(df.iloc[:, 0], bins=40, color=color, alpha=0.7)\n",
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aligned_binding_sites.csv

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