
Lc           @   s  d  d k  Z  d  d k Z d  d k Z e  i i e  d Z d Z e Z	 e i
 d d j o d Z e Z	 n y e  i Z y  d  d k l Z l Z l Z Wn e j
 o e Z n XyX e i i d  o' e	 o d  d k Z n d  d k Z n d  d k Z e Z Z Z Wn e j
 o e Z n XWn1 e j
 o% d  d k l Z e Z Z Z n Xy e Wn# e j
 o d  d	 k l Z n Xd
 e i f d     YZ d e f d     YZ  d e  f d     YZ! d e! f d     YZ" d e" f d     YZ# d e! f d     YZ$ d e  f d     YZ% d e  f d     YZ& e' d j o e  i i( d  o e  i) d  n e" g Z* xZ e* D]R Z+ e i, i d e+ i' d d f  e i- i. e+  Z/ e i0 d d   i1 e/  q}Wn d S(!   iNi    t   nexti   t   __next__(   t   pybelt   rdkitt   cdkt   win(   R   (   t   Sett
   myTestCasec           B   s5   e  Z d  Z d d  Z d d  Z d d d  Z RS(   s,   Additional methods not present in Jython 2.2c         C   s   | o |  i  |   n d S(   s(   Fail the test if the expression is true.N(   t   failureException(   t   selft   exprt   msg(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   assertFalse,   s     c         C   s   | p |  i  |   n d S(   s,   Fail the test unless the expression is true.N(   R   (   R	   R
   R   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   assertTrue/   s     i   c         C   sE   t  | | |  d j o' |  i | p d | | | f   n d S(   sK  Fail if the two objects are unequal as determined by their
           difference rounded to the given number of decimal places
           (default 7) and comparing to zero.

           Note that decimal places (from zero) are usually not the same
           as significant digits (measured from the most signficant digit).
        i    s   %r != %r within %r placesN(   t   roundR   (   R	   t   firstt   secondt   placesR   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   assertAlmostEqual2   s    N(   t   __name__t
   __module__t   __doc__t   NoneR   R   R   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR   )   s   t   TestToolkitc           B   s^  e  Z d    Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z	 d   Z
 d	   Z d
   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z d   Z  d   Z! d    Z" d!   Z# d"   Z$ d#   Z% d$   Z& d%   Z' RS(&   c         C   su   |  i  i d d  |  i  i d d  g |  _ t |  i  i d t i i t d    |  _	 |  i	 d i
 d |  _ d  S(   Nt   smit   CCCCt   CCCNt   sdfs   head.sdfi    i   (   t   toolkitt
   readstringt   molst   listt   readfilet   ost   patht   joint   heret   headt   atomst   atom(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   setUp@   s    -c         C   s   |  i  i |  i  i } } |  i t |  i  i i    d  |  i t |  i  i i    d  |  i t |  i  i  d  |  i t |  i  i  d  |  i t |  i  i  d  d S(   s/   Test attributes like informats, descs and so oni    N(	   R   t	   informatst
   outformatst   assertNotEqualt   lent   keyst   descst   forcefieldst   fps(   R	   R)   R*   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testattributesF   s    ""c         C   s   |  i  d i   i S(   Ni    (   R   t   calcfpt
   nosuchname(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   FPaccesstestO   s    c         C   sM   g  } |  i  D] } | | i   q ~ } |  i | d | d B|  i  d S(   s0   Test the calculation of the Tanimoto coefficienti    i   N(   R   R2   t   assertEqualt   tanimotoresult(   R	   t   _[1]t   xR0   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testFPTanimotoS   s    *c         C   su   |  i  t |  i d i d  |  i  t |  i  t |  i d i    } | i d  } |  i t	 |  |  i
  d S(   s0   Test the string representation and corner cases.i    t
   Nosuchnames   , N(   t   assertRaisest
   ValueErrorR   R2   t   AttributeErrorR4   t   strt   splitR5   R,   t   Nfpbits(   R	   t   rt   t(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testFPstringreprX   s
    c      
   C   s   g  } |  i  D] } | | i   i q ~ } |  i t | d  |  i  g  } | D] } | t |  qU ~ } t | d | d @ t t | d | d B  } |  i | |  i  d S(   s(   Test whether the bits are set correctly.i    i   N(	   R   R2   t   bitsR5   R,   t   Nbitst   sett   floatR6   (   R	   R7   R8   RD   t   _[2]t   tanimoto(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testFPbits`   s
    -'4c         C   s   |  i  d i S(   Ni    (   R   R3   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   RSaccesstesti   s    c         C   s<   |  i  t |  i i d d  |  i  t |  i i d d  d S(   s(   Test that invalid formats raise an errort   noelt   jkjkR   s	   &*)(%)($)N(   R;   R<   R   R   t   IOError(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRSformaterrorm   s    c         C   sp   |  i  i |  i d  } |  i | i |  i d i  |  i  i |  i d  } |  i | i |  i d i  d S(   s/   Test that the toolkit can eat its own dog-food.i    N(   R   t   MoleculeR%   R5   t	   _exchangeR   (   R	   t   newmol(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testselfconversionr   s    c         C   s   |  i  d i d i } |  i  d i   |  i  d i d i } |  i | |  |  i d } | i   |  i | i d i d  d S(   s4   Test that local optimisation affects the coordinatesi    i   g        N(   g        g        g        (   R%   R&   t   coordst   localoptR+   R   (   R	   t	   oldcoordst	   newcoordst   mol(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testLocalOpt{   s    
c         C   s5   |  i  d } | i   |  i | i d i d  d S(   s1   Test that 3D coordinate generation does somethingi    i   g        N(   g        g        g        (   R   t   make3DR+   R&   RT   (   R	   RX   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testMake3D   s    
c         C   s   |  i  d i d t d d |  i i  |  i  d i d t  |  i  d i d t d t  g  } |  i  d i d d !D] } | | i qw ~ } |  i | d d g  |  i  d i d t d t d d	 |  i i  d
 S(   s   Create a 2D depictioni    t   showt   filenames   %s.pngt   updatei   g        t	   usecoordss   %s_b.pngN(   g        g        g        (   g        g        g        (	   R   t   drawt   FalseR   R   t   TrueR&   RT   R+   (   R	   R7   R8   RT   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testDraw   s    5c         C   sT   |  i  |  i d i d d  |  i t |  i d i  d  |  i t |  i  d S(   s!   Get the values of the properties.i    g(\M@i   i   N(	   R   R   t   molwtR5   R,   R&   R;   R=   RK   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRSgetprops   s     c         C   sy   |  i  d i d  } d } | i d  | i d  } } |  i t |  t |   |  i | d | d i    d S(   s   Convert to moli    RX   sE  
 OpenBabel04220815032D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0
  1  2  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
M  END
s   
iN(   R   t   writeR?   R5   R,   t   rstrip(   R	   t   as_molt   testt   datat   result(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRSconversiontoMOL   s
    c         C   s'   |  i  t |  i d  i   d  d S(   s,   Test the string representation of a moleculei    R   N(   R5   R>   R   t   strip(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRSstringrepr   s    c         C   s   |  i  t |  i  d  d S(   s4   Is the right number of molecules read from the file?i   N(   R5   R,   R   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testRFread   s    c         C   s%   t  |  i i d d  t    } d  S(   NR   s   nosuchfile.sdf(   t   getattrR   R    t
   nextmethod(   R	   RX   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   RFreaderror   s    c         C   s   |  i  t |  i  d S(   s;   Test that reading from a non-existent file raises an error.N(   R;   RN   Rr   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFmissingfile   s    c         C   s%   t  |  i i d d  t    } d  S(   NRL   s   head.sdf(   Rp   R   R    Rq   (   R	   RX   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   RFformaterror   s    c         C   s   |  i  t |  i  d S(   s(   Test that invalid formats raise an errorN(   R;   R<   Rt   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFformaterror   s    c         C   s   |  i  d i } d  S(   Ni    (   R   t   unitcell(   R	   Rv   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   RFunitcellerror   s    c         C   s   |  i  t |  i  d S(   s0   Test that accessing the unitcell raises an errorN(   R;   R=   Rw   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFunitcellerror   s    c         C   s   g  } |  i  D]# } | | i d  i d  d q ~ } g  } x: | D]2 } t |  } | i   | i d i |   qG Wd d g } |  i | |  d S(   s   Convert to smilesR   s   	i    t    R   R   N(   R   Rf   R?   R   t   sortt   appendR#   R5   (   R	   R7   RX   t   as_smit   ansR   RB   Ri   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFconversion   s    : 
c         C   s   |  i  d } | i d d  d } t d d  } | i   d i d  d i   } | i   |  i | |  |  i t	 | i d d  t
 i d  |  i t | i d d  d S(	   s    Test the molecule.write() methodi    R   s   testoutput.txtR   RA   s   	RL   N(   R   Rf   t   opent	   readlinesR?   Rm   t   closeR5   R;   RN   R!   t   removeR<   (   R	   RX   Ri   t   inputt   filecontents(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFsingletofile   s    #
c         C   s  |  i  t |  i i d d  |  i i d d  } x |  i D] } | i |  q; W| i   |  i  t | i |  |  i  t |  i i d d  t d d  } t	 g  } | i
   D]$ } | i   d j o | | q q ~  } | i   t i d  |  i | d  d S(   s   Test the Outputfile classRL   s   testoutput.txtR   RA   s   $$$$i   N(   R;   R<   R   t
   OutputfileR%   Rf   R   RN   R   R,   R   Rg   R!   R   R5   (   R	   t
   outputfileRX   R   R7   R8   t	   numdollar(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRFoutputfile   s    
 
*
c         C   s   |  i  d i d  d  S(   Ni    t   BadDescName(   R   t   calcdesc(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   RFdesctest   s    c         C   s   |  i  i d j o |  i d i   n |  i d i   } |  i t |  d j  |  i | |  i d d  |  i	 t
 |  i  d S(   s   Test the descriptorss   cinfony.cdki   i   gQ:@i   N(   R   R   R   t   addhR   R   R,   R   t   tpsanameR;   R<   R   (   R	   t   desc(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testRFdesc   s    c         C   s   |  i  d i d S(   Ni    RL   (   R%   Rj   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   MDaccesstest	  s    c         C   s   |  i  d i } |  i t |  i  d | d <|  i | d d  h d d 6d d 6} | i |  |  i | d d  |  i d | i   j  d	 S(
   s   Change the value of a fieldi    t	   testvalueRL   t   theret   heyi   t   yot   1N(	   R%   Rj   R;   t   KeyErrorR   R5   R^   R   t   values(   R	   Rj   t	   newvalues(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testMDaccess  s    
c         C   s   |  i  d i } |  i | i d   |  i t |  t |  i   x' | D] } |  i | |  i j t  qL Wt |  } |  i	 | d d j o | d d j |  d S(   s   Check out the keysi    t   Noelt   {is   '}N(
   R%   Rj   R   t   has_keyR5   R,   t   datakeysRb   t   reprR   (   R	   Rj   t   keyRA   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testMDglobalaccess  s     c         C   sg   |  i  d i } |  i | i d   | d =|  i | i d   | i   |  i t |  d  d S(   s   Delete some keysi    t   NSCN(   R%   Rj   R   R   R   t   clearR5   R,   (   R	   Rj   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testMDdelete"  s    
c         C   sE   g  } |  i  d D] } | | q ~ } |  i t |  |  i  d S(   s*   Test the ability to iterate over the atomsi    N(   R%   R5   R,   t   Natoms(   R	   R7   R'   R&   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testAiteration+  s    (c         C   s
   |  i  i S(   N(   R'   R3   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   Atomaccesstest0  s    c         C   s4   |  i  t |  i  |  i |  i i d d d  d S(   s!   Get the values of some propertiesi    gTR'i   N(   R;   R=   R   R   R'   RT   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testAattributes4  s    c         C   s#   d } |  i  t |  i  |  d S(   s*   Test the string representation of the Atoms   Atom: 8 (-0.07 5.24 0.03)N(   R5   R>   R'   (   R	   Ri   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testAstringrepr9  s    c         C   s   |  i  i d  S(   Ns   [#NOEL][#NOEL](   R   t   Smarts(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   invalidSMARTStest>  s    c         C   s   |  i  i d d  } |  i  i d  } | i |  } |  i t |  d  |  i  i i i |  i  i i	  |  i
 t |  i  |  i  i i i |  i  i i  d S(   s+   Searching for ethyl groups in triethylamineR   s	   CCN(CC)CCs   [#6][#6]i   N(   R   R   R   t   findallR5   R,   t   obt
   obErrorLogt   SetOutputLevelt   obErrorR;   RN   R   t	   obWarning(   R	   RX   t   smartsR}   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testSMARTSB  s    c         C   s   |  i  t |  i d i  d  |  i d i   |  i  t |  i d i  d  |  i d i   |  i  t |  i d i  d  d S(   s   Adding and removing hydrogensi    i   i   N(   R5   R,   R   R&   R   t   removeh(   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testAddhL  s
      ((   R   R   R(   R1   R4   R9   RC   RJ   RK   RO   RS   RY   R[   Rc   Re   Rl   Rn   Ro   Rr   Rs   Rt   Ru   Rw   Rx   R~   R   R   R   R   R   R   R   R   R   R   R   R   R   R   R   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR   >   sL   																																		
								
t	   TestPybelc           B   s~   e  Z e Z d  d Z d Z d Z d Z d Z d d d g Z	 d	   Z
 d
   Z d   Z d   Z d   Z d   Z d   Z RS(   i   g      @i   t   TPSAi   i    R   t   Comments   OpenBabel Symmetry Classesc         C   sM   g  } |  i  D] } | | i d  q ~ } |  i | d | d Bd  d S(   s   Checking the results from FP3t   FP3i    i   g        N(   R   R2   R5   (   R	   R7   R8   R0   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   testFP_FP3]  s    -c         C   sV   t  |  i i d t i i t d   t    } | i } |  i	 | i
   d d  d S(   s   Testing unit cell accesst   cifs   hashizume.cifg9W@i   N(   Rp   R   R    R!   R"   R#   R$   Rq   Rv   R   t   GetAlpha(   R	   RX   t   cell(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testunitcellb  s    0	c         C   s\   |  i  d i } |  i d | j t  |  i | d d  d | d <|  i | d d  d S(   s!   Mess about with the comment fieldi    R   s   CORINA 2.61 0041  25.10.2001s   New commentN(   R%   Rj   R5   Rb   (   R	   Rj   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testMDcommenth  s
    
c         C   s!   |  i  d i d t d t  d  S(   Ni    R\   R_   (   R   R`   Rb   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt
   importtestp  s    c         C   s0   |  i  d i d  } d } |  i | |  d S(   s   Convert to mol2i    t   mol2s  @<TRIPOS>MOLECULE
*****
 4 3 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C           0.0000    0.0000    0.0000 C.3     1  LIG1        0.0000
      2 C           0.0000    0.0000    0.0000 C.3     1  LIG1        0.0000
      3 C           0.0000    0.0000    0.0000 C.3     1  LIG1        0.0000
      4 C           0.0000    0.0000    0.0000 C.3     1  LIG1        0.0000
@<TRIPOS>BOND
     1     1     2    1
     2     2     3    1
     3     3     4    1
N(   R   Rf   R5   (   R	   t   as_mol2Ri   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testRSconversiontoMOL2s  s    c         C   sq   |  i  |  i d i d d  |  i  |  i d i d d  |  i t |  i d i  d  |  i t |  i	  d S(   s!   Get the values of the properties.i    gDl	M@i   gV-M@i   N(
   R   R   t	   exactmassRd   R5   R,   R&   R;   R=   RK   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyRe     s     c         C   s?   t  t |  i i i |  i d i    } |  i | d  d S(   s   Check out the OB iteratorsi    i   N(   R,   R   R   R   t   OBMolAtomIterR   t   OBMolR5   (   R	   t   numatoms(    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testIterators  s    +(   R   R   R   R   R6   R   R   RE   R@   R   R   R   R   R   R   Re   R   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR   T  s   
						t   TestOBPybelc           B   s   e  Z e Z RS(    (   R   R   t   obpybelR   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s   t   TestOBPybelNoDrawc           B   s   e  Z d    Z RS(   c         C   s   d S(   s   No drawing doneN(    (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyRc     s    (   R   R   Rc   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s   t   TestPybelWithDrawc           B   s   e  Z d    Z RS(   c         C   s   |  i  i } d |  i  _ |  i d i d t d t d d |  i  i  |  i t	 |  i
  | |  i  _ |  i  i } d |  i  _ |  i t	 |  i
  d S(   s   Testing the draw dependenciesi    R\   R_   R]   s   %s_b.pngN(   R   t   tkR   R   R`   Ra   Rb   R   R;   t   ImportErrorR   t   oasa(   R	   RB   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   testDrawdependencies  s    	
	(   R   R   R   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s   t	   TestRDKitc           B   s9   e  Z e Z d  d Z d Z d Z d Z d Z d g Z	 RS(   i   g      @i	   R   i   i@   R   (
   R   R   R   R   R6   R   R   RE   R@   R   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s   
t   TestCDKc           B   s_   e  Z e Z d  Z d Z d Z d Z d Z d d d g Z	 d   Z
 d   Z d	   Z d
   Z RS(   g      ?i   t   tpsai   R   t   Remarkt   Titlec         C   s   d S(   s   No SMARTS testing doneN(    (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s    c         C   s   d S(   s   No local opt testing doneN(    (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyRY     s    c         C   s   d S(   s    No 3D coordinate generation doneN(    (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR[     s    c         C   se   |  i  d i   |  i |  i  d i d d  |  i t |  i  d i  d  |  i t |  i	  d S(   s!   Get the values of the properties.i    g(\M@i   i   N(
   R   R   R   Rd   R5   R,   R&   R;   R=   RK   (   R	   (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyRe     s     (   R   R   R   R   R6   R   R   RE   R@   R   R   RY   R[   Re   (    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyR     s   			t   __main__s   testoutput.txts   


TESTING %s
%s


s   == i
   t	   verbosityi   (2   R!   t   syst   unittestR"   R?   t   __file__R$   Rq   Rb   t   ispy2t   version_infoRa   Rf   Ri   t   cinfonyR   R   R   R   R   t   platformt
   startswitht
   pybel_py2xR   t
   pybel_py3xR=   RF   t	   NameErrort   setsR   t   TestCaseR   R   R   R   R   R   R   R   R   t   isfileR   t	   testcasest   testcaset   stdoutt   defaultTestLoadert   loadTestsFromTestCaset
   myunittestt   TextTestRunnert   run(    (    (    sS   /Volumes/Home/ghutchis/Devel/openbabel/test/../scripts/python/examples/testpybel.pyt   <module>   s`   
	  @
	 !