Release Notes

New features and Changes in Molconn-Z 3.15S

1. Molconn-Z 3.15S has been optimized to work with SYBYL 6.3+
   Molconn-Z was compiled in 3 ways:
   • Under Irix 5.3 on a R4400 SGI using the -mips1 compiler directive and the Sybyl 6.3 R3000 binary libraries for R3000+ processors
   • Under Irix 6.2 on a R4400 SGI using the -mips2 compiler directive and the Sybyl 6.4 R4000/R5000 binary libraries for R4400+ processors
   • Under Irix 6.2 on a R4400 SGI using the -n32 compiler directive and the Sybyl 6.4 R8000/R10000 binary libraries for R8000+ processors
   (See the Installation instructions for more information.)

2. We have implemented a new "default" set of Molconn-Z indices. This is available as the "Program" default on the Main Molconn-Z MSS dialog (under the "MCONNIDX" AutoFill option on the Molecular Spreadsheet.) We also found and corrected some SPL errors associated with saving "Personal" default options. All of this should work now.

3. We have streamlined all the SPL column type macros to improve their speed and performance. We are now using TABLE EXAMINE to retrieve molecules from the MSS for calculation rather than opening and reading molecules from the associated database. This appears to speed up these calculations quite a bit. (This change was suggested by Chris Waller of OSI Pharmaceuticals, Inc.)

4. Revision of Hydrogen E-State Formalism. A new formalism that repairs a bug in the earlier algorithm has been implemented in Molconn-Z 3.15. Previously molecular symmetry was not always kept. Hydrogen E-State values are useful for characterizing both the polar and nonpolar portions of the structure and are not highly correlated with the E-State values. More details on the specific change in formalism are available in Chapter Two of the User Manual.

5. The E-State atom types have been changed somewhat: a new atom type hexavalent sulfur "ssssssS" has been added.

6. Errors in reading and calculating parameters for molecules in the MDL "SDFile" format have been corrected. (Our thanks to Akira Onozuka of Japan Tobacco Inc. and Steven Muskal of Affymax Research Institute for helping us find and correct these problems.)

7. A small error in the "local" SMILES interpreter that failed when the explicit description for a single bond "-" was used in a string has been corrected.