B
    ž3Rcü  ã               @   sp   d dl Z d dlmZ dd„ Zdd„ Zddd	„Zed
krld dlmZ ee 	d¡ƒ ee 	d¡ƒ ee 	d¡ƒ dS )é    N)ÚChemc             C   sJ  |   d¡}g }| |dd… ¡ d}|| }| |¡ t|dd… ƒ}t|dd… ƒ}|d7 }|||| … }tt|ƒƒ}tj|tjd x|D ]}	| ||	 ¡ qW ||7 }x†t|ƒD ]z}	|| }t|dd… ƒd }
t|dd… ƒd }| |
¡}
| |¡}d|
d |d f |dd …  }| |¡ |d7 }q¸W | d¡ d 	|¡S )	NÚ
r   é   é   é   )Úrandomz% 3d% 3dzM  END)
ÚsplitÚextendÚappendÚintÚlistÚranger   ZshuffleÚindexÚjoin)ZmolBZsplitBZresÚidxZinLZnAtsZnBondsZatLinesÚorderÚiZidx1Zidx2© r   ú3lib/python3.7/site-packages/rdkit/Chem/Randomize.pyÚRandomizeMolBlock   s4    




 

r   c             C   s   t  | ¡}t|ƒ}t  |¡S )N)r   ZMolToMolBlockr   ZMolFromMolBlock)ÚmolZmbr   r   r   ÚRandomizeMol1   s    
r   é
   c             C   sN   t  | d¡}x<t|ƒD ]0}t| ƒ}t  |d¡}||krtd||f ƒ‚qW d S )NFz
Ref: %s
   : %s)r   ZMolToSmilesr   r   Ú
ValueError)r   ZnRepsZrefSmir   Zm2Zsmir   r   r   ÚCheckCanonicalization:   s    r   Ú__main__)Ú	RandomizeZCONZc1ccccn1zC/C=C/F)r   )
r   Zrdkitr   r   r   r   Ú__name__Z
rdkit.Chemr   ZMolFromSmilesr   r   r   r   Ú<module>   s   "	
	