Daylight Worksheet - Compiling cansmi.c

One good way to start learning Daylight Toolkit programming is to work from a simple existing program. If programming in C or Fortran, learning to compile and link, probably with a Makefile, is an essential skill. cansmi.c is a good first program because it links only to the SMILES Toolkit, and performs a simple yet useful function, to canonicalize SMILES.

1. Before compiling cansmi.c, you must do the following:

   cd $DY_ROOT/contrib/src
make


   This creates the Daylight-user library and also installs the correct machine-dependent include file at $DY_ROOT/contrib/src/makefile_include. This must be done as the Daylight administrator ("thor").

   In this course, since the software is NFS mounted, this has already been done and is unnecessary.

2. Create a directory for this exercise in your home directory:

   cd
mkdir toolkit/cansmi
cd toolkit/cansmi
cp $DY_ROOT/contrib/src/c/smiles/cansmi.c .
cp $DY_ROOT/contrib/src/c/smiles/makefile .


3. Now compile cansmi.c:

   make cansmi


4. Test cansmi by entering the command and then a few SMILES:

   cansmi
OCC
CCO
etc.


Modifying cansmi.c

1. Let's modify cansmi.c and recompile.

2. Use the function dt_count() to determine the number of atoms and bonds in each molecule. With each SMILES, print these numbers.

3. Recompile as before and test.