void test5() {
// test working from SMILES
std::cout << " ----------> Test5 " << std::endl;
RWMol *m1 = SmilesToMol("[Xa]CC([Xb])CC", 0, 0);
CHECK_INVARIANT(m1, "");
markAttachmentPoints(m1, 'X');
RWMOL_SPTR_VECT sidechains;
sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)", 0, 0)));
sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)C", 0, 0)));
sidechains.push_back(RWMOL_SPTR(SmilesToMol("[X]OC(=O)CCC", 0, 0)));
prepareSidechains(&sidechains, 'X');
VECT_RWMOL_SPTR_VECT allSideChains;
allSideChains.push_back(sidechains);
allSideChains.push_back(sidechains);
RWMOL_SPTR_VECT library;
library = enumerateLibrary(m1, allSideChains, false);
CHECK_INVARIANT(library.size() == 9, "");
CHECK_INVARIANT(library[0]->getNumAtoms() == 10, "");
CHECK_INVARIANT(library[1]->getNumAtoms() == 11, "");
CHECK_INVARIANT(library[2]->getNumAtoms() == 13, "");
CHECK_INVARIANT(library[3]->getNumAtoms() == 11, "");
CHECK_INVARIANT(library[4]->getNumAtoms() == 12, "");
CHECK_INVARIANT(library[5]->getNumAtoms() == 14, "");
CHECK_INVARIANT(library[6]->getNumAtoms() == 13, "");
CHECK_INVARIANT(library[7]->getNumAtoms() == 14, "");
CHECK_INVARIANT(library[8]->getNumAtoms() == 16, "");
library.clear();
std::cout << " <---------- Done " << std::endl;
}
// ------------------------------------------------------------------
//
// Reads a template and library of sidechains from input files.
// the template file should be a mol file and the sidechain files
// SD files
//
// ------------------------------------------------------------------
RWMOL_SPTR_VECT enumFromFiles(const char *templateName,
std::vector<const char *> &sidechainNames){
PRECONDITION(templateName,"bad template file name passed in");
// build and mark the template molecule
RWMol *templ = MolFileToMol(templateName,false);
if(!templ) throw EnumException("could not construct template molecule");
markAttachmentPoints(templ,'X');
// now build and mark each set of sidechains:
RWMOL_SPTR_VECT sidechains;
VECT_RWMOL_SPTR_VECT allSidechains;
for(std::vector<const char*>::const_iterator i=sidechainNames.begin();
i!=sidechainNames.end();i++){
sidechains = SDFileToMols(*i,false);
if(!sidechains.size()){
std::string err="no sidechains read from file: ";
err += *i;
throw EnumException(err.c_str());
}
prepareSidechains(&sidechains,'X');
allSidechains.push_back(sidechains);
}
// enumerate the library:
RWMOL_SPTR_VECT library=enumerateLibrary(templ,allSidechains);
//--------------------------
//
// Clean up the molecules and sidechains we constructed along the
// way.
//
//--------------------------
delete templ;
#if 0
VECT_RWMOL_SPTR_VECT::iterator vmpvI;
for(vmpvI=allSidechains.begin();vmpvI!=allSidechains.end();vmpvI++){
RWMOL_SPTR_VECT::iterator mpvI;
for(mpvI=vmpvI->begin();mpvI!=vmpvI->end();mpvI++){
delete *mpvI;
}
vmpvI->clear();
}
#endif
allSidechains.clear();
return library;
}