B
    ž3Rc  ã               @   sJ  d dl mZ d dlmZ d dlZd dlZd dlZeejd dƒZ	e	 
¡ ZdZdZdd	„ e d
¡D ƒZdd	„ eD ƒZdd	„ eD ƒZed   ¡  e¡e dg Zee e¡ƒ xšedd… D ]ŠZe ¡  e¡Ze ed ¡Zx,eD ]$Ze e¡røe d¡ qÞe d¡ qÞW e e¡Zeeƒdkr*e d¡ n
e d¡ ee e¡ƒ q¸W dS )é    )ÚChem)ÚBRICSNé   Úrú aï  AcidChloride	C(=O)Cl	Acid Chloride
CarboxylicAcid	C(=O)[O;H,-]	Carboxylic acid
SulfonylChloride	[$(S-!@[#6])](=O)(=O)(Cl)	Sulfonyl Chloride
Amine				[N;!H0;$(N-[#6]);!$(N-[!#6]);!$(N-C=[O,N,S])]	Amine
BoronicAcid			[$(B-!@[#6])](O)(O)		Boronic Acid
Isocyanate			[$(N-!@[#6])](=!@C=!@O)	Isocyanate
Alcohol				[O;H1;$(O-!@[#6;!$(C=!@[O,N,S])])]	Alcohol
Aldehyde			[CH;D2;!$(C-[!#6])]=O	Aldehyde
Halogen				[$([Cl,Br,I]-!@[#6]);!$([Cl,Br,I]-!@C-!@[F,Cl,Br,I]);!$([Cl,Br,I]-[C,S](=[O,S,N]))]	Halogenc             C   s   g | ]}t  d | ¡ ¡‘qS )z\t+)ÚreÚsplitÚstrip)Ú.0Úx© r   ú$share/RDKit/Contrib/LEF/AddLabels.pyú
<listcomp>5   s    r   Ú
c             C   s   g | ]}|d  ‘qS )r   r   )r
   r   r   r   r   r   6   s    c             C   s   g | ]}t  |d  ¡‘qS )r   )r   ZMolFromSmarts)r
   r   r   r   r   r   7   s    zHasBRICSBond?ÚTrueÚFalse) Zrdkitr   Z
rdkit.Chemr   ÚsysÚpickler   ÚfileÚargvZinFÚ	readlinesZinLsZdelimZfgDatar   ZfglinesZhLabelsZpattsr	   ÚlabelsÚprintÚjoinÚlineZsplitLZMolFromSmilesZmolZfgZHasSubstructMatchÚappendZBRICSDecomposeZbricsResÚlenr   r   r   r   Ú<module>!   s.   
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