A DIRECT-SEARCHER Automatic System (Version 3) for Some Organic Compounds Running on Personal Computers

Abstract

The DIRECT-SEARCHER system version 3 (DS*SYSTEM3) running on Windows NT and Windows 95 has been developed for automatic structure analysis of some organic compounds running on personal computers (PCs). An organic chemist as well as a crystallographer can get results very easily with their own familiar PC. The DS*SYSTEM3 reduces the limitation of the number of atoms and reflection data for the 32 bit operating system. The major improvements are as follows: loose limitation; adopt data bases for space groups and atomic scattering factors; add CIF and help facilities; and bag fixing. DS*SYSTEM3 prepares an output file to other molecular modeling and computational chemistry programs. This system consists of more than 20 crystallographic programs. We found that the molecular skeleton takes usually less than 2 min with the heavy-atom method (PSL3+SEARCHER3) and 15 min with direct methods (DIRCTER3) by a Pentium (100 MHz) PC. The crystal structure analysis of organic compounds has been carried out with more than 50 structures with the heavy-atom method and with more than 30 structures using the direct methods.