30 lines
1.1 KiB
Python
30 lines
1.1 KiB
Python
#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""
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Example usage of the analyze_qed_mw_distribution API
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"""
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from analyze_qed_mw_distribution import main_api
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print("Running analysis examples...")
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# Example 1: Basic usage
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print("\nExample 1: Basic usage")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'])
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# Example 2: With custom reference scores
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print("\nExample 2: With custom reference scores")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
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reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}})
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# Example 3: With specific conformation rank
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print("\nExample 3: With specific conformation rank")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'], rank=0)
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# Example 4: With both custom reference scores and specific conformation rank
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print("\nExample 4: With both custom reference scores and specific conformation rank")
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main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
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reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}}, rank=0)
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print("\nAnalysis complete! Check the generated PNG files.") |