def __init__(self, filename=None, allLines=None): """Constructor for mmCIFParser: adopted form PdbParser""" #self.filename = filename #self.allLines = allLines MoleculeParser.__init__(self, filename, allLines) # self.altLoc = None #Flag to handle alternate locations. # self.model = 0 #Flag to indicate if Models or not self.mmCIF_dict = {} # dictionary used to store mmcif data structure
def __init__(self, filename): MoleculeParser.__init__(self, filename) self.mol2RecordParser = {} self.defaultReadOptions = [ '@<TRIPOS>ATOM', '@<TRIPOS>BOND', '@<TRIPOS>MOLECULE', '@<TRIPOS>SET', '@<TRIPOS>SUBSTRUCTURE', '@<TRIPOS>DICT' ] self.keysAndLinesIndices = {} # stores all Mol2 keys . self.counter = 0 self.setsDatas = []
def __init__(self, filename): MoleculeParser.__init__(self, filename) self.mol2RecordParser = {} self.defaultReadOptions = ['@<TRIPOS>ATOM','@<TRIPOS>BOND', '@<TRIPOS>MOLECULE', '@<TRIPOS>SET','@<TRIPOS>SUBSTRUCTURE', '@<TRIPOS>DICT'] self.keysAndLinesIndices = {} # stores all Mol2 keys . self.counter = 0 self.setsDatas = []
def __init__(self, filename=None, allLines=None, modelsAs='molecules'): """Constructor for sdfParser""" MoleculeParser.__init__(self, filename, allLines) self.model = False self.modelsAs = modelsAs
def __init__( self, filename=None, allLines=None ): """Constructor for groParser: adopted form PdbParser""" MoleculeParser.__init__( self, filename, allLines )
def __init__(self, filename=None, allLines=None): """Constructor for groParser: adopted form PdbParser""" MoleculeParser.__init__(self, filename, allLines)