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README.md

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## Usage
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The test case of ACM Agonists is employed to illustrate the usage of MUBD-DecoyMaker3.0. All source files can be found in `resources`.
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`ACM Agonists` is used as a test case to demonstrate how build MUBD-ACM-AGO data set with MUBD-DecoyMaker3.0. All the related files are freely accessible to in `resources`.
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### Get unbiased ligand set (ULS)
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Run `get_ligands.py` to process the raw ligand set. This script takes raw ligands in the representation of SMILES `raw_actives.smi` as input and outputs unbiased ligand set `Diverse_ligands.csv`. Another four property profiles `Diverse_ligands_PS.csv`, `Diverse_ligands_PS_maxmin.csv`, `Diverse_ligands_sims_maxmin.txt` and `Diverse_ligands_len.txt` are also recorded. Please use the `--cure` option to preprocess the SMILES if no curation is performed before.

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