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import os |
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| 3 |
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molblock_in = file("drugs.sdf").read() |
| 4 |
< |
cmd = os.curdir + os.sep + "mengine" |
| 4 |
> |
cmd = os.curdir + os.sep + "mengine -dxi" |
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# mengine will read multi-molblock sdf files, |
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# but calling through popen2 with some (large?) files hangs on windows, |
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# even though the same file runs fine at command line. |
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# So, split into separate files. |
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for molblock_in in (file("drugs.sdf").read()).split('$$$$\n'): |
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if len(molblock_in) > 0: |
| 11 |
< |
mengine_in, mengine_out = os.popen2(cmd) |
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> |
mengine_in, mengine_out, mengine_err = os.popen3(cmd) |
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mengine_in.write(molblock_in) |
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mengine_in.close() |
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molblock_out = mengine_out.read() |
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print molblock_out, |
| 16 |
+ |
print mengine_err.read(), |
