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README.md

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@@ -10,7 +10,7 @@ A Python package designed to prepare arguments and run `ProcessLigand`.
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from processligandpy import run_processligand
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# For a ligand
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result_ligand = run_processligand(file_path='path/to/target_or_ligand')
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result_ligand = run_processligand(file_path='path/to/target_or_ligand', atom_index=90000)
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# For a target:
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# result_target = run_processligand(file_path='path/to/target_or_ligand', target=True)
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| Flag | Value Type | Description |
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|:-------------|:----------------------|:------------------------------------------------------------|
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| `target` | `<BOOL>` | Parse a target |
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| `v` | `<INT>` | Verbose level |
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| `v` | `<INT>` | Verbose level (0 prints nothing. 1 prints everything) |
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| `o` | `<STR>` | Output base filename |
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| `e` | `<STR>` | Residue to extract |
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| `c` | `<STR>` | Convert molecule to specified format |

src/processligandpy/processligand_wrapper.py

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@@ -42,7 +42,7 @@ def run_processligand(file_path, **kwargs):
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FileNotFoundError: If the required input file 'f' does not exist.
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ProcessLigandError: If the external process fails to execute.
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Returns:
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ProcessLigandResult: A namedtuple containing stdout, stderr, and the returncode.
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ProcessLigandResult: A namedtuple containing stdout, stderr, returncode and file_path_dict.
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"""
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default_options = {
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