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/********************************************************************** * This source code is public domain, and may be freely distributed, * * modified, and used for any purpose. IT COMES WITH ABSOLUTELY NO * * WARRANTY OF ANY KIND. * **********************************************************************/ Programs in this directory illustrate features which support processing of generic reactions (transforms) in the Daylight system. Requires the SMILES, SMARTS, and REACTION licenses to execute these programs. enumerate Fully enumerates a mixture, given the specification in the 'MTZ' language. tranfilter Given a transform on input, applies it to molecules given on standard input. Writes the generated reactions on standard output. transformtest Test program for transforms. Reads commands from standard input (see the comments in the source file) and compares the results with expected results. The files in the 'txf' directory are input for this program. trantest1 trantest2 Test various features of transform handling. testatom Test atom map handling. tryschemes Takes a file of transforms as the sole arguement. Reads molecules from standard input, and applies the transforms exhaustively. Writes out any reactions which occur on standard output. ------------------------------------------------------------------------------ :enumerate:Enumerates all molecules in a mixture :tranfilter:Filter which applies a given transform to molecules :transformtest:Formalized transform test program :trantest1:Simple test program :trantest2:Simple test program :tryschemes:Applies sets of transformations exhaustively