Révision 54be2a9e
| b/modules/isolated.py | ||
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| 16 | 16 |
import numpy as np |
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from rdkit.Chem import AllChem as Chem |
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from formats import adapt_format |
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logger = logging.getLogger('DockOnSurf')
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| 22 | 20 |
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|
| ... | ... | |
| 105 | 103 |
elif remove_Hs.lower() == "c": |
| 106 | 104 |
mol = remove_C_linked_Hs(mol) |
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else: |
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pass |
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err = "remove_Hs value does not have an acceptable value" |
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logger.error(err) |
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raise ValueError(err) |
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num_confs = mol.GetNumConformers() |
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conf_ids = list(range(num_confs)) |
| ... | ... | |
| 183 | 183 |
@param inp_vars: |
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@return: |
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""" |
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from formats import adapt_format |
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# from clustering import * |
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logger.info('Carrying out procedures for the isolated molecule')
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rd_mol = adapt_format('rdkit', inp_vars['molec_file'])
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