@@ -105,7 +105,7 @@ int Properties::registerProperty(PropertyFunctor *prop) {
 std::vector<std::string> Properties::getAvailableProperties() {
   registerDescriptors();
   std::vector<std::string> names;
-  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop,
+  for (boost::shared_ptr<PropertyFunctor> prop :
                  Properties::registry) {
     names.push_back(prop->getName());
   }
//
//  Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
//     * Redistributions of source code must retain the above copyright
//       notice, this list of conditions and the following disclaimer.
//     * Redistributions in binary form must reproduce the above
//       copyright notice, this list of conditions and the following
//       disclaimer in the documentation and/or other materials provided
//       with the distribution.
//     * Neither the name of Novartis Institutes for BioMedical Research Inc.
//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior written
//       permission.
//
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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//
#include "Property.h"
#include <RDGeneral/types.h>
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Atom.h>
#include <GraphMol/Descriptors/MolDescriptors.h>
#include <GraphMol/Descriptors/Crippen.h>
#include <GraphMol/Descriptors/MolSurf.h>

#ifdef RDK_THREADSAFE_SSS
#include <mutex>
#endif

namespace RDKit {
namespace Descriptors {

namespace {
void _registerDescriptors() {
  REGISTER_DESCRIPTOR(exactmw, calcExactMW);
  REGISTER_DESCRIPTOR(lipinskiHBA, calcLipinskiHBA);
  REGISTER_DESCRIPTOR(lipinskiHBD, calcLipinskiHBD);
  REGISTER_DESCRIPTOR(NumRotatableBonds, calcNumRotatableBonds);
  REGISTER_DESCRIPTOR(NumHBD, calcNumHBD);
  REGISTER_DESCRIPTOR(NumHBA, calcNumHBA);
  REGISTER_DESCRIPTOR(NumHeteroatoms, calcNumHeteroatoms);
  REGISTER_DESCRIPTOR(NumAmideBonds, calcNumAmideBonds);
  REGISTER_DESCRIPTOR(FractionCSP3, calcFractionCSP3);
  REGISTER_DESCRIPTOR(NumRings, calcNumRings);
  REGISTER_DESCRIPTOR(NumAromaticRings, calcNumAromaticRings);
  REGISTER_DESCRIPTOR(NumAliphaticRings, calcNumAliphaticRings);
  REGISTER_DESCRIPTOR(NumSaturatedRings, calcNumSaturatedRings);
  REGISTER_DESCRIPTOR(NumHeterocycles, calcNumHeterocycles);
  REGISTER_DESCRIPTOR(NumAromaticHeterocycles, calcNumAromaticHeterocycles);
  REGISTER_DESCRIPTOR(NumSaturatedHeterocycles, calcNumSaturatedHeterocycles);
  REGISTER_DESCRIPTOR(NumAliphaticHeterocycles, calcNumAliphaticHeterocycles);
  REGISTER_DESCRIPTOR(NumSpiroAtoms, calcNumSpiroAtoms);
  REGISTER_DESCRIPTOR(NumBridgeheadAtoms, calcNumBridgeheadAtoms);
  REGISTER_DESCRIPTOR(NumAtomStereoCenters, numAtomStereoCenters);
  REGISTER_DESCRIPTOR(NumUnspecifiedAtomStereoCenters,
                      numUnspecifiedAtomStereoCenters);
  REGISTER_DESCRIPTOR(labuteASA, calcLabuteASA);
  REGISTER_DESCRIPTOR(tpsa, calcTPSA);
  REGISTER_DESCRIPTOR(CrippenClogP, calcClogP);
  REGISTER_DESCRIPTOR(CrippenMR, calcMR);
};
}

void registerDescriptors() {
#ifdef RDK_THREADSAFE_SSS
  static std::once_flag once;
  std::call_once(once, _registerDescriptors);
#else
  static bool initialized = false;
  if (!initialized) {
    _registerDescriptors();
    initialized = true;
  }
#endif
}

std::vector<boost::shared_ptr<PropertyFunctor>> Properties::registry;
int Properties::registerProperty(PropertyFunctor *prop) {
  for (size_t i = 0; i < Properties::registry.size(); ++i) {
    if (registry[i]->getName() == prop->getName()) {
      Properties::registry[i] = boost::shared_ptr<PropertyFunctor>(prop);
      return i;
    }
  }
  // XXX Add mutex?
  Properties::registry.emplace_back(prop);
  return Properties::registry.size();
}

std::vector<std::string> Properties::getAvailableProperties() {
  registerDescriptors();
  std::vector<std::string> names;
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop,
                 Properties::registry) {
    names.push_back(prop->getName());
  }
  return names;
}

boost::shared_ptr<PropertyFunctor> Properties::getProperty(
    const std::string &name) {
  registerDescriptors();
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop,
                 Properties::registry) {
    if (prop.get() && prop->getName() == name) {
      return prop;
    }
  }
  throw KeyErrorException(name);
}

Properties::Properties() : m_properties() {
  registerDescriptors();
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop,
                 Properties::registry) {
    m_properties.push_back(prop);
  }
}

Properties::Properties(const std::vector<std::string> &propNames) {
  registerDescriptors();
  BOOST_FOREACH (const std::string &name, propNames) {
    m_properties.push_back(Properties::getProperty(name));
  }
}

std::vector<std::string> Properties::getPropertyNames() const {
  std::vector<std::string> names;
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop, m_properties) {
    names.push_back(prop->getName());
  }
  return names;
}

std::vector<double> Properties::computeProperties(const RDKit::ROMol &mol,
                                                  bool annotate) const {
  std::vector<double> res;
  res.reserve(m_properties.size());
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop, m_properties) {
    res.push_back((*prop)(mol));
    if (annotate) {
      mol.setProp<double>(prop->getName(), (*prop)(mol));
    }
  }
  return res;
}

void Properties::annotateProperties(RDKit::ROMol &mol) const {
  BOOST_FOREACH (boost::shared_ptr<PropertyFunctor> prop, m_properties) {
    mol.setProp<double>(prop->getName(), (*prop)(mol));
  }
}

PROP_RANGE_QUERY *makePropertyRangeQuery(const std::string &name, double min,
                                         double max) {
  auto *filter = new PROP_RANGE_QUERY(min, max);
  filter->setDataFunc(Properties::getProperty(name)->d_dataFunc);
  return filter;
}
}
}

so _technically_ this is an extra copy of the shared_ptr, which invokes an extra increment/decrement of the reference count. But I think that using the C++11 range-based for loop makes pop out, so I'm a LGTM as is.