Appendix I

Definition of Molconn-Z Descriptors 
(List of Variables in the .S File:version 4.10)

The names of the variables/descriptors generated by Molconn-Z have evolved over the years. Using the Molconn-Z Toolkit each descriptor can be accessed independently, or groups of descriptors can be accessed by their record number with any version of Molconn-Z. These descriptors are divided into categories resulting in many records. As of version 4.10 the minimum number of records has changed from 51 records to 79 records due to the addition of several new descriptors. These new descriptors utilize the new prefixes "max" and "min" described in the rules below. Please note that the number of records can vary depending on the value of "narecs". The minimum occurs when the value of "narecs" is 1 and increments by 3 for each increase in that value. In version 4.10 several of the existing descriptors have been moved between records to keep some evenness and order to the records. To see exactly what has moved see the bottom of this page and the RELEASE NOTES. How many non-zero descriptors each molecule will have depends on the structure of that molecule and which groups and atom types it contains.

There are some general rules about the descriptor names that will help keep them straight. Many of the names arise from concepts in the graph theory description of molecules. In this formalism, vertices are atoms, edges are bonds, clusters are branched atoms (e.g., t-butanol), and paths are the number of bonds between atoms (first order for the path between 2 atoms).

Some simple rules are: