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