BATCH2TO3
This program is available for Silicon Graphics Irix systems and Linux Systems. It is also available in a form for use on a cluster of machines running Linux.
It will take as input files in MDL (aka SD) format. Such files are the way the "Diversity Providers:" present their catalogues of compounds. These catalogues hold 2D drawings of the structures. The program will convert them into low energy 3D structure files.
Some hand editing of the original data files is needed to arrange them as multi-files holding 1000 structures each. With this work done, BATCH2TO3 will produce simutaneously 3D structures in both INTERCHEM-D format and TRIPOS MOL2 format. These single structure output files then need to be concatenated to form the multi files (DDD and MM2 files) that are used by INTERPROBE's database searching programs.
This program is included in the INTERCHEM package as both source code and executable programs. If you intend to use this program you should be prepared to do some editing of the source code to match your hardware's requirements. This is especially so in the case of the cluster version.
Revised 14th June 2007