// returns the largest component within the structure (you need to free this returned object later)
// doesn't free structure
int pickLargestSubstructure(int structure) {
int componentIter, component, largestComponent; // Indigo objects that require freeing
componentIter = indigoIterateComponents(structure);
int maxAtoms = 0;
if (componentIter != -1) {
while (component = indigoNext(componentIter)) {
// if only one component
if (indigoIndex(component) == 0 && !indigoHasNext(componentIter))
{
indigoFree(componentIter);
return indigoClone(structure);
}
int currentComponent = indigoClone(component);
int numAtoms = indigoCountAtoms(currentComponent);
//Rprintf("Number of atoms: %d\n\n", numAtoms);
if (numAtoms>maxAtoms) {
maxAtoms = numAtoms;
largestComponent = indigoClone(currentComponent);
}
indigoFree(currentComponent);
indigoFree(component);
}
}
indigoFree(componentIter);
return largestComponent;
}
int _isMultipleCML (const char *filename, int *reaction)
{
int iter = indigoIterateCMLFile(filename);
*reaction = 0;
if (indigoHasNext(iter))
{
int item = indigoNext(iter);
if (strstr(indigoRawData(item), "<reaction") != NULL)
*reaction = 1;
if (indigoHasNext(iter))
{
indigoFree(item);
indigoFree(iter);
return 1;
}
indigoFree(item);
}
indigoFree(iter);
return 0;
}