Révision 34a03ee1

b/modules/isolated.py
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    @param inp_vars:
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    @return:
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    """
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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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    confs = gen_confs(rd_mol, inp_vars['num_conformers'])
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    rmsd_mtx = get_rmsd(confs)
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    if 'moi' in inp_vars['cluster_magns']:


  		





  
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        confs_moi = get_moments_of_inertia(confs)


  		





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    if 'energy' in inp_vars['cluster_magns']:


  		





  
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        if inp_vars['min_confs']:


  		





  
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            confs, confs_eners = mmff_opt_confs(confs)


  		





  
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        else:


  		





  
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            confs_eners = mmff_opt_confs(confs, max_iters=0)


  		





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    # clustering2()


  		












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