Révision 3a46e515

b/modules/isolated.py
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    new mol object and the energies of its conformers.
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run_isolated: directs the execution of functions to achieve the goal
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"""
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import os
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import logging
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import numpy as np


  		





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    return mol


  		





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def gen_confs(mol: Chem.rdchem.Mol, num_confs: int, local_min=True):


  		





  
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def gen_confs(mol: Chem.rdchem.Mol, num_confs: int):


  		





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    """Generate conformers in random orientations.


  		





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    @param mol: rdkit mol object of the molecule to be adsorbed.


  		





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    @param num_confs: number of conformers to randomly generate.


  		





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    @param local_min: bool: if generated conformers should be a local minimum.


  		





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    @return: mol: rdkit mol object containing the different conformers.


  		





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             rmsd_mtx: Matrix with the rmsd values of conformers.


  		





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