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.
is a good first program because it links only to the SMILES
Toolkit, and performs a simple yet useful function, to
cansmi.c, you must do the following:
This creates the Daylight-user library and also installs
the correct machine-dependent include file at
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.
cp $DY_ROOT/contrib/src/c/smiles/cansmi.c .
cp $DY_ROOT/contrib/src/c/smiles/makefile .
cansmiby entering the command and then a few SMILES:
dt_count()to determine the number of atoms and bonds in each molecule. With each SMILES, print these numbers.
You could try adding...
int atomcount, bondcount;
acount = dt_count(mol, TYP_ATOM);
bcount = dt_count(mol, TYP_BOND);
fprintf(stderr, "atomcount = %d; bondcount = %d...\n", acount, bcount);
Daylight Chemical Information Systems Inc.