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root/freemol/trunk/smi23d/src/mengine/mengine.py
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# Line 1 | Line 1
1   import os
2  
3   molblock_in = file("drugs.sdf").read()
4 < cmd = os.curdir + os.sep + "mengine"
4 > cmd = os.curdir + os.sep + "mengine -dxi"
5   # mengine will read multi-molblock sdf files,
6   #  but calling through popen2 with some (large?) files hangs on windows,
7   #  even though the same file runs fine at command line.
8   #  So, split into separate files.
9   for molblock_in in (file("drugs.sdf").read()).split('$$$$\n'):
10   if len(molblock_in) > 0:
11 <  mengine_in, mengine_out = os.popen2(cmd)
11 >  mengine_in, mengine_out, mengine_err = os.popen3(cmd)
12    mengine_in.write(molblock_in)
13    mengine_in.close()
14    molblock_out = mengine_out.read()
15    print molblock_out,
16 +  print mengine_err.read(),

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