//
// Validate a single molecule.
//
bool Validator::Validate(OpenBabel::OBMol& validationMol)
{
std::vector<unsigned int> validationFP;
bool returnval = false;
if (g_debug_output)
{
std::cerr << "Atoms: " << validationMol.NumAtoms() << std::endl;
std::cerr << "Bonds: " << validationMol.NumBonds() << std::endl;
}
// Create the fingerprint for the validation molecule
OpenBabel::OBFingerprint* fpType = OpenBabel::OBFingerprint::FindFingerprint("");
// Acquire the fingerprint of the validation molecule so we can use it for
// Tanimoto comparison.
fpType->GetFingerprint(&validationMol, validationFP);
if (g_debug_output)
{
std::cerr << "Validation: " << std::endl;
foreach_uints(u_it, validationFP)
{
std::cerr << *u_it << "|";
}
std::cerr << std::endl;
}
int main()
{
OpenBabel::OBConversion conv;
while (true) {
std::string command;
std::getline(std::cin, command);
if (command == "EXIT")
return 0;
if (command.substr(0, 11) == "FINGERPRINT") {
if (command.size() < 14) {
std::cout << "ERROR Fingerprint name not found" << std::endl;
continue;
}
std::size_t fingerprintNamePos = command.find(" ");
if (fingerprintNamePos == std::string::npos) {
std::cout << "ERROR Could not determine fingerprint name" << std::endl;
continue;
}
std::size_t smilesPos = command.find(" ", fingerprintNamePos + 1);
if (smilesPos == std::string::npos) {
std::cout << "ERROR Could not determine smiles" << std::endl;
continue;
}
std::string fingerprintName = command.substr(fingerprintNamePos + 1, smilesPos - fingerprintNamePos - 1);
std::string smiles = command.substr(smilesPos + 1);
if (fingerprintName.find("OpenBabel::") == std::string::npos) {
std::cout << "ERROR Not a valid OpenBabel fingerprint name" << std::endl;
continue;
}
OpenBabel::OBFingerprint *fp = OpenBabel::OBFingerprint::FindFingerprint(fingerprintName.substr(11, fingerprintName.size() - 11).c_str());
if (!fp) {
std::cout << "ERROR Fingerprint not found in OpenBabel" << std::endl;
continue;
}
std::vector<unsigned int> fpbits;
OpenBabel::OBMol *mol = MolDB::OB::File::readSmiles(smiles);
fp->GetFingerprint(mol, fpbits);
delete mol;
BitSet::size_type numBits = fpbits.size() * fp->Getbitsperint();
BitSet fpbitset(numBits);
for (std::size_t i = 0; i < fpbits.size(); ++i)
fpbitset |= (BitSet(numBits, fpbits[i]) << (fp->Getbitsperint() * i));
std::cout << "FINGERPRINT " << fpbitset << std::endl;
}
}
return 0;
bp::context ctx;
ctx.stdout_behavior = bp::capture_stream();
std::string exec = "moldb_exe";
std::vector<std::string> args;
args.push_back("");
bp::child c = bp::launch(exec, args, ctx);
bp::pistream &is = c.get_stdout();
std::string line;
while (std::getline(is, line))
std::cout << "Got line form child: " << line << std::endl;
/*
boost::process::status s = c.wait();
if (s.exited() && s.exit_status() == EXIT_SUCCESS)
std::cout << "Success" << std::endl;
else
std::cout << "Failed" << std::endl;
std::cout << std::endl;
*/
}