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root/freemol/trunk/smi23d/src/mengine/mengine.py
Revision: 14
Committed: Thu Jun 19 00:21:04 2008 UTC (11 years, 4 months ago) by tjod
File size: 539 byte(s)
Log Message:
Sample python code showing how mengine can be called using popen2

Line File contents
1 import os
2
3 molblock_in = file("drugs.sdf").read()
4 cmd = os.curdir + os.sep + "mengine"
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)
12 mengine_in.write(molblock_in)
13 mengine_in.close()
14 molblock_out = mengine_out.read()
15 print molblock_out,