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#
# Lara Schneider 2010-04-15
# A very simple utility for converting HyperChem files into MOL2 files
#
import sys
from BALL import *
#### for use in BALLView
#system = getSystems()[0]
infile_name =""
#### for command line use
#issue a usage hint if called without parameters
if (len(sys.argv) != 2):
print "Usage: ", sys.argv[0], " <HIN infile>"
exit()
#create outfile name from infile name
infile_name = sys.argv[1]
pos = infile_name.rfind('.',0,len(infile_name))
if (pos == -1):
#if file does not exist: complain and abort
print "error opening ", infile_name, " for input."
exit()
outfile_name = infile_name[:pos]
outfile_name = outfile_name + ".mol2"
#create a system and read the content of the HIN file
system = System()
infile = HINFile(infile_name)
infile.read(system)
infile.close()
print "System contains " , system.countAtoms() , " atoms."
#create and write MOL2 file
outfile = MOL2File(outfile_name, File.MODE_OUT)
outfile.write(system)
outfile.close()
print "Wrote MOL2 file " , outfile_name
#done
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