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Molconn
Structure-Information Representation
molecular structure description indices
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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.
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The outline below gives a listing of all the descriptors calculated by the current
version of Molconn. The list is organized by index sub-type. Additional
information is available by clicking on the topic of interest.
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Electrotopological State (E-State) Indices
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The
Electrotopological State or E-State indices are Structure-Information
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 E-State 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
atom-type, hydrogen atom-type, group-type, 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.
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Molecular Connectivity Indices
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The Molecular Connectivity indices are Structure-Information
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 E-State 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
atom-type, hydrogen atom-type, group-type, 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.
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Elementary Structure Information
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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.
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Index name |
Definition |
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fw |
formula weight |
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nelem |
number of elements |
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nvx |
number of vertices (atoms) |
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nrings |
number of rings |
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ncirc |
number of circuits |
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nrbonds |
number of rotatable bonds |
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nasH |
number of hydrogen atoms |
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nasB |
number of boron atoms |
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nasC |
number of carbon atoms |
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nasN |
number of nitrogen atoms |
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nasO |
number of oxygen atoms |
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nasF |
number of flourine atoms |
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nasSi |
number of silicon atoms |
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nasP |
number of phosphorous atoms |
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nasCl |
number
of chlorine atoms |
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nasBr |
number
of bromine atoms |
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nasI |
number of iodine atoms |
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numHbd |
number
of hydrogen bond donors |
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numwHbd |
number
of weak hydrogen bond donors |
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numHba |
number of hydrogen bond acceptors |
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nclass |
number
of symetry classes |
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