/* SMILES */ #include "common.h" #include "define.h" #include "atom.h" #include "globals.h" void rsmiles(char *filename) { char tmpchar[MAXCHAR]; int status = 0; strcpy(tmpchar, "trigo concord4.02 < "); strcat(tmpchar, ifilename); if (intstatus == 2) fprintf(stdout, "\nRunning: %s\n", tmpchar); status = system(tmpchar); if(status != 0) { fprintf(stdout, "Error: cannot run \"%s\" in rsmiles() of smiles.c properly, exit\n", tmpchar); exit(1); } rmol2("coords.mol2"); } void wsmiles(char *filename) { printf("\n Sorry, cannot write smiles format at present"); }