crude initial python wrapper

Code/DataStructs/FPBReader.h

@@ -15,6 +15,8 @@
 #include <sstream>
 #include <string>
 #include <RDGeneral/BadFileException.h>
+#include <DataStructs/ExplicitBitVect.h>
+
 #include <boost/cstdint.hpp>
 
 namespace RDKit {

Code/DataStructs/Wrap/CMakeLists.txt

@@ -1,7 +1,8 @@
-rdkit_python_extension(cDataStructs 
-                       DataStructs.cpp DiscreteValueVect.cpp SparseIntVect.cpp 
-                       wrap_SparseBV.cpp wrap_ExplicitBV.cpp wrap_BitOps.cpp 
-                       wrap_Utils.cpp 
+rdkit_python_extension(cDataStructs
+                       DataStructs.cpp DiscreteValueVect.cpp SparseIntVect.cpp
+                       wrap_SparseBV.cpp wrap_ExplicitBV.cpp wrap_BitOps.cpp
+                       wrap_FPB.cpp
+                       wrap_Utils.cpp
                        DEST DataStructs
                        LINK_LIBRARIES
                        RDGeneral DataStructs RDBoost)
@@ -12,7 +13,5 @@ add_pytest(pyDiscreteValueVect
          ${CMAKE_CURRENT_SOURCE_DIR}/testDiscreteValueVect.py)
 add_pytest(pySparseIntVect
          ${CMAKE_CURRENT_SOURCE_DIR}/testSparseIntVect.py)
- 
-
-
-
+add_pytest(pyFPB
+         ${CMAKE_CURRENT_SOURCE_DIR}/testFPB.py)

Code/DataStructs/Wrap/DataStructs.cpp

@@ -28,6 +28,7 @@ void wrap_BitOps();
 void wrap_Utils();
 void wrap_discreteValVect();
 void wrap_sparseIntVect();
+void wrap_FPB();
 
 template <typename T>
 void convertToNumpyArray(const T &v, python::object destArray) {
@@ -76,6 +77,7 @@ BOOST_PYTHON_MODULE(cDataStructs) {
   wrap_BitOps();
   wrap_discreteValVect();
   wrap_sparseIntVect();
+  wrap_FPB();
 
   python::def(
       "ConvertToNumpyArray",

Code/DataStructs/Wrap/testFPB.py

@@ -0,0 +1,28 @@
+from rdkit import DataStructs
+from rdkit import RDConfig
+import unittest,os
+
+def feq(a,b,tol=1e-4):
+  return abs(a-b)<tol
+
+class TestCase(unittest.TestCase):
+   def setUp(self) :
+      self.filename = os.path.join(RDConfig.RDBaseDir,'Code','DataStructs','testData','zim.head100.fpb')
+      self.fpbr = DataStructs.FPBReader(self.filename)
+      self.fpbr.Init()
+   def test1Basics(self) :
+      self.assertEqual(len(self.fpbr),100)
+      self.assertEqual(self.fpbr.GetId(0),"ZINC00902219")
+      self.assertEqual(self.fpbr.GetId(3),"ZINC04803506")
+
+      fp = self.fpbr.GetFP(0)
+      self.assertEqual(fp.GetNumBits(),2048)
+      self.assertEqual(fp.GetNumOnBits(),17)
+      obs = (1,   80,  183, 222,  227,  231,  482,  650, 807,
+                        811, 831, 888, 1335, 1411, 1664, 1820, 1917)
+      obl = tuple(fp.GetOnBits())
+      self.assertEqual(obs,obl)
+
+
+if __name__ == '__main__':
+   unittest.main()

Code/DataStructs/Wrap/wrap_FPB.cpp

@@ -0,0 +1,36 @@
+//
+//  Copyright (C) 2016 greg Landrum
+//
+//  @@ All Rights Reserved @@
+//  This file is part of the RDKit.
+//  The contents are covered by the terms of the BSD license
+//  which is included in the file license.txt, found at the root
+//  of the RDKit source tree.
+//
+#include <RDBoost/Wrap.h>
+#include <DataStructs/FPBReader.h>
+#include <RDBoost/PySequenceHolder.h>
+#include "wrap_helpers.h"
+
+namespace python = boost::python;
+using namespace RDKit;
+std::string FPBReaderClassDoc =
+    "A class for read-only interactions with FPB files from Andrew Dalke's chemfp.\n\
+\n\
+\n";
+
+struct FPB_wrapper {
+  static void wrap() {
+    python::class_<FPBReader, boost::noncopyable>(
+        "FPBReader", FPBReaderClassDoc.c_str(), python::init<std::string>())
+        .def("Init", &FPBReader::init, "init.\n")
+        .def("__len__", &FPBReader::length)
+        //.def("__getitem__", &FPBReader::operator[]) careful about this leaking
+        .def("GetFP", &FPBReader::getFP,
+             python::return_value_policy<python::manage_new_object>())
+        .def("GetId", &FPBReader::getId)
+        .def("GetTanimoto", &FPBReader::getTanimoto);
+  }
+};
+
+void wrap_FPB() { FPB_wrapper::wrap(); }