
Molconn
StructureInformation Representation
molecular structure description indices

Molconn software calculates a large number of molecular structure descriptors from the
connection table of the submitted structure. The descriptors calculated fall into
several categories.


The outline below gives a listing of all the descriptors calculated by the current
version of Molconn. The list is organized by index subtype. Additional
information is available by clicking on the topic of interest.


Electrotopological State (EState) Indices

The
Electrotopological State or EState indices are StructureInformation
representation dscriptors that endoce the electron accessiblity of
atoms in a molecule. This encodes both the electron distribution
and local topology at each atom in atom level and bond level indices.
The EState is based on an intrinsic state for each atom that is
modified by all other atoms in the molecule.
The atom and bond level indices are grouped in various ways to form
atomtype, hydrogen atomtype, grouptype, bond type and bond group indices.
Additional information about each type of index, including a comprehensive
list of indices available in winMolconn, may be viewed by clicking on the
corresponding link in the outline below.

Molecular Connectivity Indices

The Molecular Connectivity indices are StructureInformation
representation dscriptors that endoce the electron accessiblity of
atoms in a molecule. This encodes both the electron distribution
and local topology at each atom in atom level and bond level indices.
The EState is based on an intrinsic state for each atom that is
modified by all other atoms in the molecule.
The atom and bond level indices are grouped in various ways to form
atomtype, hydrogen atomtype, grouptype, bond type and bond group indices.
Additional information about each type of index, including a comprehensive
list of indices available in winMolconn, may be viewed by clicking on the
corresponding link in the outline below.

Elementary Structure Information

The
Elementary Structure Information indices provide simple parameters such as
formula weight, counts of atoms, rings and circuits and counts for elements
that occur in organic molecules. The list of elementary structure information
indices available in winMolconn is given below.


Index name 
Definition 


fw 
formula weight 


nelem 
number of elements 


nvx 
number of vertices (atoms) 


nrings 
number of rings 


ncirc 
number of circuits 


nrbonds 
number of rotatable bonds 


nasH 
number of hydrogen atoms 


nasB 
number of boron atoms 


nasC 
number of carbon atoms 


nasN 
number of nitrogen atoms 


nasO 
number of oxygen atoms 


nasF 
number of flourine atoms 


nasSi 
number of silicon atoms 


nasP 
number of phosphorous atoms 


nasCl 
number
of chlorine atoms 


nasBr 
number
of bromine atoms 


nasI 
number of iodine atoms 


numHbd 
number
of hydrogen bond donors 


numwHbd 
number
of weak hydrogen bond donors 


numHba 
number of hydrogen bond acceptors 


nclass 
number
of symetry classes 







