src.Mol2.mol2_set Class Reference

Inheritance diagram for src.Mol2.mol2_set:

Collaboration diagram for src.Mol2.mol2_set:

Public Member Functions
def	__init__ (self, data=None, subset=None)
	A collection is organized as a dictionnary of compounds self.num_compounds : the number of compounds self.compounds : the dictionnary of compounds data : the data to setup the set subset: it is possible to specify a subset of the compounds to load, based on their mol_name identifiers. More...
def	parse (self, data, subset=None)
	parse a list of lines, detect compounds, load them only load the subset if specified. More...

Public Attributes
	num_compounds
	comments
	compounds

Detailed Description

Definition at line 571 of file Mol2.py.

Constructor & Destructor Documentation

__init__()

def src.Mol2.mol2_set.__init__	(		self,
			data = None,
			subset = None
	)

A collection is organized as a dictionnary of compounds self.num_compounds : the number of compounds self.compounds : the dictionnary of compounds data : the data to setup the set subset: it is possible to specify a subset of the compounds to load, based on their mol_name identifiers.

Definition at line 580 of file Mol2.py.

Member Function Documentation

parse()

def src.Mol2.mol2_set.parse	(		self,
			data,
			subset = None
	)

parse a list of lines, detect compounds, load them only load the subset if specified.

Definition at line 624 of file Mol2.py.

Member Data Documentation

comments

src.Mol2.mol2_set.comments

Definition at line 582 of file Mol2.py.

compounds

src.Mol2.mol2_set.compounds

Definition at line 583 of file Mol2.py.

num_compounds

src.Mol2.mol2_set.num_compounds

Definition at line 581 of file Mol2.py.

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The documentation for this class was generated from the following file:

• Mol2.py