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聚类方法,聚类后选择打分最高那个分子,并对 karamadock 的结果求交集

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lingyuzeng
2025-08-18 15:50:12 +08:00
parent b85b02b5c3
commit 7ee5b18b99
12 changed files with 18046 additions and 4 deletions
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scripts/example_api_usage.py
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@@ -11,20 +11,20 @@ print("Running analysis examples...")
# Example 1: Basic usage
print("\nExample 1: Basic usage")
main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'])
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'])
# Example 2: With custom reference scores
print("\nExample 2: With custom reference scores")
main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'],
reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}})
# Example 3: With specific conformation rank
print("\nExample 3: With specific conformation rank")
main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'], rank=0)
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'], rank=0)
# Example 4: With both custom reference scores and specific conformation rank
print("\nExample 4: With both custom reference scores and specific conformation rank")
main_api(['qed_values_fgbar.csv', 'qed_values_trpe.csv'], ['fgbar', 'trpe'],
main_api(['finally_data/qed_values_poses_fgbar_all.csv', 'finally_data/qed_values_poses_trpe_all.csv'], ['fgbar', 'trpe'],
reference_scores={'fgbar': {'9NY': -5.268}, 'trpe': {'0GA': -6.531}}, rank=0)
print("\nAnalysis complete! Check the generated PNG files.")