ó
a#nSc           @   s–   d  d l  Z  d  d l m Z d „  Z d „  Z d d „ Z e d k r’ d  d l m Z e e j	 d	 ƒ ƒ e e j	 d
 ƒ ƒ e e j	 d ƒ ƒ n  d S(   iÿÿÿÿN(   t   Chemc         C   sŠ  |  j  d ƒ } g  } | j | d d !ƒ d } | | } | j | ƒ t | d d !ƒ } t | d d !ƒ } | d 7} | | | | !} t | ƒ } t j | ƒ x | D] }	 | j | |	 ƒ q§ W| | 7} x¡ t | ƒ D]“ }	 | | } t | d d !ƒ d }
 t | d d !ƒ d } | j |
 ƒ }
 | j | ƒ } d |
 d | d f | d } | j | ƒ | d 7} qÙ W| j d ƒ d j | ƒ S(   Ns   
i    i   i   i   s   % 3d% 3ds   M  END(	   t   splitt   extendt   appendt   intt   ranget   randomt   shufflet   indext   join(   t   molBt   splitBt   rest   idxt   inLt   nAtst   nBondst   atLinest   ordert   it   idx1t   idx2(    (    sV   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Randomize.pyt   RandomizeMolBlock   s4    



 c         C   s(   t  j |  ƒ } t | ƒ } t  j | ƒ S(   N(   R    t   MolToMolBlockR   t   MolFromMolBlock(   t   molt   mb(    (    sV   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Randomize.pyt   RandomizeMol/   s    i
   c         C   sm   t  j |  t ƒ } xT t | ƒ D]F } t |  ƒ } t  j | t ƒ } | | k r t d | | f ‚ q q Wd  S(   Ns   
Ref: %s
   : %s(   R    t   MolToSmilest   FalseR   R   t
   ValueError(   R   t   nRepst   refSmiR   t   m2t   smi(    (    sV   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Randomize.pyt   CheckCanonicalization7   s    t   __main__(   t	   Randomizet   CONt   c1ccccn1s   C/C=C/F(
   R   t   rdkitR    R   R   R#   t   __name__t
   rdkit.ChemR%   t   MolFromSmiles(    (    (    sV   /public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Randomize.pyt   <module>   s   	!	
