consolidate numeric vectors (#7792)

* Speed up boost vector iterators by 300x

* Add vector testing code

* Update test

* Remove GetPosition notebook

* Move all wrapped int vectors to top level

* Grab MatchTypeVect from rdBase

* Actually wrap the vectors

Code/GraphMol/ChemReactions/Wrap/Enumerate.cpp

@@ -142,8 +142,6 @@ struct enumeration_wrapper {
   static void wrap() {
     std::string docString;
 
-    RegisterVectorConverter<std::vector<std::string>>("VectorOfStringVectors");
-    RegisterVectorConverter<boost::uint64_t>("VectSizeT");
     RegisterVectorConverter<MOL_SPTR_VECT>("VectMolVect");
 
     python::class_<RDKit::EnumerateLibraryBase, RDKit::EnumerateLibraryBase *,

Code/GraphMol/FilterCatalog/Wrap/FilterCatalog.cpp

@@ -322,8 +322,6 @@ struct filtercat_wrapper {
         .def_readwrite("target", &std::pair<int, int>::second)
         .def("__getitem__", &GetMatchVectItem, python::args("self", "idx"));
 
-    RegisterVectorConverter<std::pair<int, int>>("MatchTypeVect");
-
     python::class_<FilterMatch, boost::shared_ptr<FilterMatch>>(
         "FilterMatch", FilterMatchDoc,
         python::init<boost::shared_ptr<FilterMatcherBase>, MatchVectType>(

Code/GraphMol/TautomerQuery/Wrap/rdTautomerQuery.cpp

@@ -169,8 +169,6 @@ python::object TQToBinary(const TautomerQuery &tq) {
 
 struct TautomerQuery_wrapper {
   static void wrap() {
-    RegisterVectorConverter<size_t>("UnsignedLong_Vect");
-
     auto docString =
         "The Tautomer Query Class.\n\
   Creates a query that enables structure search accounting for matching of\n\

Code/RDBoost/Wrap/RDBase.cpp

@@ -257,11 +257,20 @@ BOOST_PYTHON_MODULE(rdBase) {
   RDLog::InitLogs();
   RegisterVectorConverter<int>();
   RegisterVectorConverter<unsigned>();
+  RegisterVectorConverter<size_t>("UnsignedLong_Vect");
+  RegisterVectorConverter<boost::uint64_t>("VectSizeT");
+
+
   RegisterVectorConverter<double>();
   RegisterVectorConverter<std::string>(1);
   RegisterVectorConverter<std::vector<int>>();
   RegisterVectorConverter<std::vector<unsigned>>();
   RegisterVectorConverter<std::vector<double>>();
+  RegisterVectorConverter<std::vector<std::string>>("VectorOfStringVectors");
+
+  RegisterVectorConverter<std::pair<int, int>>("MatchTypeVect");
+      
+
   path_converter();
 
   RegisterListConverter<int>();

rdkit/Chem/FilterCatalog.py

@@ -8,9 +8,9 @@
 #
 import sys
 
-from rdkit import Chem
+from rdkit import Chem, rdBase
 from rdkit.Chem.rdfiltercatalog import *
-
+MatchTypeVect = rdBase.MatchTypeVect
 
 class FilterMatcher(PythonFilterMatcher):
   """FilterMatcher - This class allows creation of Python based

rdkit/__init__.py

@@ -59,8 +59,10 @@ class VectIter:
 def __vect__iter__(vect):
     return VectIter(vect)
 
+VECT_WRAPS = {'MatchTypeVect', 'UnsignedLong_Vect', 'VectSizeT', 'VectorOfStringVectors'}
+
 for name, object in vars(rdBase).items():
-  if name.startswith("_list") or name.startswith("_vect"):
+  if name.startswith("_list") or name.startswith("_vect") or name in VECT_WRAPS:
     if hasattr(object, "__iter__"):
       object.__iter__ = __vect__iter__