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lines changed Original file line number Diff line number Diff line change @@ -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)
@@ -40,7 +40,7 @@ file_path_dict = result_ligand.file_path_dict
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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 |
Original file line number Diff line number Diff line change @@ -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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