def test_parsePDBQ():
"""
check that pdbq format files can be read
"""
from MolKit.pdbParser import PdbqParser
parser = PdbqParser("Data/1ent.pdbqs")
m = parser.parse()[0]
assert len(m.allAtoms)==2901
def test_parsePDBQ():
"""
check that pdbq format files can be read
"""
from MolKit.pdbParser import PdbqParser
parser = PdbqParser("Data/1ent.pdbqs")
m = parser.parse()[0]
assert len(m.allAtoms) == 2901
next_index = self.__torTree2dot(c, next_index, currLbl, allAtoms,
dotGraph, atList, verbose)
return next_index
if __name__ == '__main__':
import getopt
import sys
from MolKit.pdbParser import PdbqParser
try:
opt_list, args = getopt.getopt(sys.argv[1:], 'f:')
except getopt.GetoptError as msg:
print('torTree.py: %s' % msg)
sys.exit(2)
filename = None
for o, a in opt_list:
if o in ('-f', '--f'):
filename = a
if filename:
parser = PdbqParser(filename)
mol = parser.parse()
# make torTree and print
tt = TorTree(parser)
# run as python2.0 -i torTree.py -f <pdbq_file>
# use interpreter to examine mol and tt
return next_index
if __name__ == '__main__':
import getopt
import sys
from MolKit.pdbParser import PdbqParser
try:
opt_list, args = getopt.getopt(sys.argv[1:], 'f:')
except getopt.GetoptError, msg:
print 'torTree.py: %s' % msg
sys.exit(2)
filename = None
for o, a in opt_list:
if o in ('-f', '--f'):
filename = a
if filename:
parser = PdbqParser(filename)
mol = parser.parse()
# make torTree and print
tt = TorTree(parser)
# run as python2.0 -i torTree.py -f <pdbq_file>
# use interpreter to examine mol and tt
