View MolconnZ Algorithm Options Dialog Box

MolconnZ Algorithm Options Dialog Box

Topological State Function:
option menu: {Distance/Geometric Mean|Geometric Mean/Distance|d**2/Geometric Mean|Geometric Mean/d**2|d**3/Geometric Mean|Geometric Mean/d**3}
IFUNCT: The algorithm type for the computation of the topological equivalence state.

Chi Order Limit
field
MAXORD: Molconn-Z will automatically compute indexes and count paths up to the maximum length in the molecule, limited only by the value of this option. The larger and more complex the molecule, the more computations are required to complete the task. It should be noted that, when all the paths are not computed, the various symmetry-dependent computations can not be done and tyhe information indexes are not calculated.

Molec Cnnctvty Algorithm:
option menu: {Std Recip-SqRt Formlsm|Topo St Geomtrc Mean Algorthm}
CTYPE: The standard formalism for Chi indexes is the use of the reciprocal-square-root. The user may elect to use the geometric mean formalism of the topological equivalence algorithm.

Topological State Algorithm:
option menu: {Std Recip-SqRt Formlsm|Topo St Geomtrc Mean Algorthm}
STYPE: The standard formalism for topological equivalence is the use of the geometric mean formalism. The user may elect to use the reciprocal-square-root algorithm for the Chi index computation.