| 1 |
import os |
| 2 |
|
| 3 |
cmd = os.curdir + os.sep + "mengine.exe -dxi" |
| 4 |
# mengine will read multi-molblock sdf files, |
| 5 |
# but calling through popen2 with some (large?) files hangs on windows, |
| 6 |
# even though the same file runs fine at command line. |
| 7 |
# So, split into separate files. |
| 8 |
for molblock_in in (file("drugs.sdf").read()).split('$$$$\n'): |
| 9 |
#for molblock_in in (file("caffeine.sdf").read()).split('$$$$\n'): |
| 10 |
#for molblock_in in (file("acaffeine.sdf").read()).split('$$$$\n'): |
| 11 |
if len(molblock_in) > 0: |
| 12 |
mengine_in, mengine_out, mengine_err = os.popen3(cmd) |
| 13 |
mengine_in.write(molblock_in) |
| 14 |
mengine_in.close() |
| 15 |
molblock_out = mengine_out.read() |
| 16 |
print molblock_out, |
| 17 |
print mengine_err.read(), |
