REACT Molecular Database

This menu allows the input of the molecular data into the REACT database (this is what is used primarily by mechanism generation). There are four tabs: The molecular data, particularly for the standard database, is found in the 'mol/molsdf' directory of the client (local) directory system. When adding to the database, the files are transfered to the corresponding directory of the server (for the particular user) and read in. The complete set of molecular information consists of the following files:

Input of Structure

This is the minimal required information about a species, the 2D graphical structure (atoms and how they are bonded) and the name (preferably IUPAC). In the 'Structure' tab is the menu for testing and inputting a structure from a file:

Names

With this menu, the alternative names are read into the database. The name is referenced to the name given by the structure data. The format of the files is the 'Property' format. The procedure is as follows: