23 namespace Descriptors {
40 std::vector<unsigned int>
calcMQNs(
const ROMol &mol,
bool force =
false);
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< unsigned int > calcMQNs(const ROMol &mol, bool force=false)
calculates MQN descriptors
const std::string MQNVersion