lingyuzeng e58f90cd1e 过滤结果保存

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..

finally_data

finsh merge all results

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analyze_qed_mw_distribution.py

代码移动位置

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batch_docking.sh

first add

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batch_prepare_ligands.sh

first add

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calculate_qed_values.py

代码移动位置

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example_api_usage.py

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filter_data.py

过滤结果保存

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filter_qed_trpe.py

代码移动位置

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kde_distribution_fgbar_actual.png

重构分子属性分析流程并更新目录结构

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kde_distribution_fgbar_normalized.png

重构分子属性分析流程并更新目录结构

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kde_distribution_trpe_actual.png

重构分子属性分析流程并更新目录结构

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kde_distribution_trpe_normalized.png

重构分子属性分析流程并更新目录结构

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merge_csv.py

finsh merge all results

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qed_values_fgbar.csv

重构分子属性分析流程并更新目录结构

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qed_values_poses_fgbar_converted.csv

finsh merge all results

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qed_values_poses_trpe_converted.csv

finsh merge all results

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qed_values_trpe.csv

重构分子属性分析流程并更新目录结构

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qed.py

重构分子属性分析流程并更新目录结构

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