src.Mol2.mol2_atom Class Reference

This is to manage mol2 atomic lines on the form: 1 C1 5.4790 42.2880 49.5910 C.ar 1 <1> 0.0424. More...

Inheritance diagram for src.Mol2.mol2_atom:

Collaboration diagram for src.Mol2.mol2_atom:

Public Member Functions
def	__init__ (self, data=None)
	if data is passed, it will be installed More...
def	parse (self, data)
	split the text line into a series of properties More...
def	__repr__ (self)
	assemble the properties as a text line, and return it More...
def	set_atom_id (self, atom_id=None)
	atom identifier (integer, starting from 1) More...
def	set_atom_name (self, atom_name=None)
	The name of the atom (string) More...
def	set_crds (self, x=None, y=None, z=None)
	the coordinates of the atom More...
def	set_atom_type (self, atom_type=None)
	The mol2 type of the atom. More...
def	set_subst_id (self, subst_id=None)
	substructure identifier More...
def	set_subst_name (self, subst_name=None)
	substructure name More...
def	set_charge (self, charge=None)
	atomic charge More...
def	set_status_bit (self, status_bit=None)
	Never to use (in theory) More...

Public Attributes
	atom_id
	atom_name
	x
	y
	z
	atom_type
	subst_id
	subst_name
	charge
	status_bit

Detailed Description

This is to manage mol2 atomic lines on the form: 1 C1 5.4790 42.2880 49.5910 C.ar 1 <1> 0.0424.

Definition at line 35 of file Mol2.py.

Constructor & Destructor Documentation

__init__()

def src.Mol2.mol2_atom.__init__	(		self,
			data = None
	)

if data is passed, it will be installed

Definition at line 40 of file Mol2.py.

Member Function Documentation

__repr__()

def src.Mol2.mol2_atom.__repr__

(

self

)

assemble the properties as a text line, and return it

Definition at line 81 of file Mol2.py.

parse()

def src.Mol2.mol2_atom.parse	(		self,
			data
	)

split the text line into a series of properties

Definition at line 59 of file Mol2.py.

Here is the call graph for this function:

set_atom_id()

def src.Mol2.mol2_atom.set_atom_id	(		self,
			atom_id = None
	)

atom identifier (integer, starting from 1)

Definition at line 93 of file Mol2.py.

set_atom_name()

def src.Mol2.mol2_atom.set_atom_name	(		self,
			atom_name = None
	)

The name of the atom (string)

Definition at line 102 of file Mol2.py.

set_atom_type()

def src.Mol2.mol2_atom.set_atom_type	(		self,
			atom_type = None
	)

The mol2 type of the atom.

Definition at line 122 of file Mol2.py.

set_charge()

def src.Mol2.mol2_atom.set_charge	(		self,
			charge = None
	)

atomic charge

Definition at line 149 of file Mol2.py.

set_crds()

def src.Mol2.mol2_atom.set_crds	(		self,
			x = None,
			y = None,
			z = None
	)

the coordinates of the atom

Definition at line 111 of file Mol2.py.

set_status_bit()

def src.Mol2.mol2_atom.set_status_bit	(		self,
			status_bit = None
	)

Never to use (in theory)

Definition at line 158 of file Mol2.py.

set_subst_id()

def src.Mol2.mol2_atom.set_subst_id	(		self,
			subst_id = None
	)

substructure identifier

Definition at line 131 of file Mol2.py.

set_subst_name()

def src.Mol2.mol2_atom.set_subst_name	(		self,
			subst_name = None
	)

substructure name

Definition at line 140 of file Mol2.py.

Member Data Documentation

atom_id

src.Mol2.mol2_atom.atom_id

Definition at line 41 of file Mol2.py.

atom_name

src.Mol2.mol2_atom.atom_name

Definition at line 42 of file Mol2.py.

atom_type

src.Mol2.mol2_atom.atom_type

Definition at line 46 of file Mol2.py.

charge

src.Mol2.mol2_atom.charge

Definition at line 49 of file Mol2.py.

status_bit

src.Mol2.mol2_atom.status_bit

Definition at line 50 of file Mol2.py.

subst_id

src.Mol2.mol2_atom.subst_id

Definition at line 47 of file Mol2.py.

subst_name

src.Mol2.mol2_atom.subst_name

Definition at line 48 of file Mol2.py.

x

src.Mol2.mol2_atom.x

Definition at line 43 of file Mol2.py.

y

src.Mol2.mol2_atom.y

Definition at line 44 of file Mol2.py.

z

src.Mol2.mol2_atom.z

Definition at line 45 of file Mol2.py.

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

• Mol2.py