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    3Rc                 @   sf  d dl mZ d dl mZ d dlmZ d dlmZ e Zd dlZdZdZ	dZ
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krbeejd Zeejd dZg Zed xZeeD ]N\ZZesqeedZee	Zeee
ZeeeZeeeeef qW edee  ed g Z xe!eeD ]tZxLe!ed eeD ]6Z"e#ee d ee" d ekr(e ee"f q(W ed d seded   qW edee   ed e$e? df xe D ]\ZZ"ee d ee" d k re"e ZZ"ee \Z%Z&Z'Z(ee" \Z)Z*Z+Z,e'e+ Z-de#e(e, Z.e.d kr.e-e. Z/ndZ/e$e? de%e)e%e)e&e*e&e*e'e+e-e.e/f f qW dS )    )Chem)DataStructs)GetMolFingerprint)loggerN   ZCompound_origZchemical_shift_1g      ?__main__      zw+z,reading molecules and generating fingeprintsTz  got %d moleculeszcalculating pairsd   zDone %d moleculesz  got %d reasonable pairszcreating output filezInameA|nameB|nameAB|smilesA|smilesB|smilesAB|actA|actB|dAct|dist|disparityg      ?i  z&%s|%s|%s_%s|%s|%s|%s.%s|%f|%f|%f|%f|%f)0Zrdkitr   r   Z	CreateFpsr   Zrdkit.RDLoggerr   sysZmaxPathLengthZ	nameFieldZ	propFieldZsimilarityThreshold__name__ZSDMolSupplierargvZsupplfileZoutFdatainfo	enumerateiZmolZMolToSmilesZsmiZGetPropZnmfloatpropertyfpappendlenZpairsrangejZDiceSimilarityprintZnmiZsmiiZpropiZfpiZnmjZsmijZpropjZfpjZdActZdistZ	disparity r   r   'share/RDKit/Contrib/LEF/DistancePlot.py<module>    s\   
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