Bug Fix to getShortestPath #2

.gitignore

@@ -0,0 +1 @@
+build

Code/GraphMol/SLNParse/sln.tab.hpp

@@ -0,0 +1,139 @@
+/* A Bison parser, made by GNU Bison 2.3.  */
+
+/* Skeleton interface for Bison's Yacc-like parsers in C
+
+   Copyright (C) 1984, 1989, 1990, 2000, 2001, 2002, 2003, 2004, 2005, 2006
+   Free Software Foundation, Inc.
+
+   This program is free software; you can redistribute it and/or modify
+   it under the terms of the GNU General Public License as published by
+   the Free Software Foundation; either version 2, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU General Public License for more details.
+
+   You should have received a copy of the GNU General Public License
+   along with this program; if not, write to the Free Software
+   Foundation, Inc., 51 Franklin Street, Fifth Floor,
+   Boston, MA 02110-1301, USA.  */
+
+/* As a special exception, you may create a larger work that contains
+   part or all of the Bison parser skeleton and distribute that work
+   under terms of your choice, so long as that work isn't itself a
+   parser generator using the skeleton or a modified version thereof
+   as a parser skeleton.  Alternatively, if you modify or redistribute
+   the parser skeleton itself, you may (at your option) remove this
+   special exception, which will cause the skeleton and the resulting
+   Bison output files to be licensed under the GNU General Public
+   License without this special exception.
+
+   This special exception was added by the Free Software Foundation in
+   version 2.2 of Bison.  */
+
+/* Tokens.  */
+#ifndef YYTOKENTYPE
+# define YYTOKENTYPE
+   /* Put the tokens into the symbol table, so that GDB and other debuggers
+      know about them.  */
+   enum yytokentype {
+     TEXT_BLOCK = 258,
+     CHAR_TOKEN = 259,
+     DIGIT_TOKEN = 260,
+     H_TOKEN = 261,
+     H_BRACKET_TOKEN = 262,
+     H_ASTERIX_TOKEN = 263,
+     AT_TOKEN = 264,
+     ATOM_TOKEN = 265,
+     COMPARE_TOKEN = 266,
+     OPEN_PAREN_TOKEN = 267,
+     CLOSE_PAREN_TOKEN = 268,
+     OPEN_BRACKET_TOKEN = 269,
+     CLOSE_BRACKET_TOKEN = 270,
+     OPEN_ANGLE_TOKEN = 271,
+     CLOSE_ANGLE_TOKEN = 272,
+     SEPARATOR_TOKEN = 273,
+     ASTERIX_TOKEN = 274,
+     EOS_TOKEN = 275,
+     PLUS_TOKEN = 276,
+     MINUS_TOKEN = 277,
+     COLON_TOKEN = 278,
+     EQUALS_TOKEN = 279,
+     TILDE_TOKEN = 280,
+     HASH_TOKEN = 281,
+     COMMA_TOKEN = 282,
+     NOT_TOKEN = 283,
+     AND_TOKEN = 284,
+     OR_TOKEN = 285,
+     SEMI_TOKEN = 286,
+     CARET_EQUALS_TOKEN = 287,
+     COLON_EQUALS_TOKEN = 288,
+     RECURSE_TOKEN = 289,
+     NEG_RECURSE_TOKEN = 290,
+     ERROR_TOKEN = 291
+   };
+#endif
+/* Tokens.  */
+#define TEXT_BLOCK 258
+#define CHAR_TOKEN 259
+#define DIGIT_TOKEN 260
+#define H_TOKEN 261
+#define H_BRACKET_TOKEN 262
+#define H_ASTERIX_TOKEN 263
+#define AT_TOKEN 264
+#define ATOM_TOKEN 265
+#define COMPARE_TOKEN 266
+#define OPEN_PAREN_TOKEN 267
+#define CLOSE_PAREN_TOKEN 268
+#define OPEN_BRACKET_TOKEN 269
+#define CLOSE_BRACKET_TOKEN 270
+#define OPEN_ANGLE_TOKEN 271
+#define CLOSE_ANGLE_TOKEN 272
+#define SEPARATOR_TOKEN 273
+#define ASTERIX_TOKEN 274
+#define EOS_TOKEN 275
+#define PLUS_TOKEN 276
+#define MINUS_TOKEN 277
+#define COLON_TOKEN 278
+#define EQUALS_TOKEN 279
+#define TILDE_TOKEN 280
+#define HASH_TOKEN 281
+#define COMMA_TOKEN 282
+#define NOT_TOKEN 283
+#define AND_TOKEN 284
+#define OR_TOKEN 285
+#define SEMI_TOKEN 286
+#define CARET_EQUALS_TOKEN 287
+#define COLON_EQUALS_TOKEN 288
+#define RECURSE_TOKEN 289
+#define NEG_RECURSE_TOKEN 290
+#define ERROR_TOKEN 291
+
+
+
+
+#if ! defined YYSTYPE && ! defined YYSTYPE_IS_DECLARED
+typedef union YYSTYPE
+#line 88 "sln.yy"
+{
+  int                      mol_T;
+  RDKit::Atom *            atom_T;
+  RDKit::Bond *            bond_T;
+  int                      ival_T;
+  std::string*             text_T;
+  char                     char_T;
+  RDKit::SLNParse::AttribType       *attrib_T;
+  RDKit::SLNParse::AttribListType   *attriblist_T;
+}
+/* Line 1529 of yacc.c.  */
+#line 132 "/Users/landrgr1/RDKit_git/Code/GraphMol/SLNParse/sln.tab.hpp"
+	YYSTYPE;
+# define yystype YYSTYPE /* obsolescent; will be withdrawn */
+# define YYSTYPE_IS_DECLARED 1
+# define YYSTYPE_IS_TRIVIAL 1
+#endif
+
+
+

Code/GraphMol/SmilesParse/smarts.tab.hpp

@@ -0,0 +1,108 @@
+/* A Bison parser, made by GNU Bison 3.0.2.  */
+
+/* Bison interface for Yacc-like parsers in C
+
+   Copyright (C) 1984, 1989-1990, 2000-2013 Free Software Foundation, Inc.
+
+   This program is free software: you can redistribute it and/or modify
+   it under the terms of the GNU General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU General Public License for more details.
+
+   You should have received a copy of the GNU General Public License
+   along with this program.  If not, see <http://www.gnu.org/licenses/>.  */
+
+/* As a special exception, you may create a larger work that contains
+   part or all of the Bison parser skeleton and distribute that work
+   under terms of your choice, so long as that work isn't itself a
+   parser generator using the skeleton or a modified version thereof
+   as a parser skeleton.  Alternatively, if you modify or redistribute
+   the parser skeleton itself, you may (at your option) remove this
+   special exception, which will cause the skeleton and the resulting
+   Bison output files to be licensed under the GNU General Public
+   License without this special exception.
+
+   This special exception was added by the Free Software Foundation in
+   version 2.2 of Bison.  */
+
+#ifndef YY_YYSMARTS_SCRATCH_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMARTS_TAB_HPP_INCLUDED
+# define YY_YYSMARTS_SCRATCH_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMARTS_TAB_HPP_INCLUDED
+/* Debug traces.  */
+#ifndef YYDEBUG
+# define YYDEBUG 0
+#endif
+#if YYDEBUG
+extern int yysmarts_debug;
+#endif
+
+/* Token type.  */
+#ifndef YYTOKENTYPE
+# define YYTOKENTYPE
+  enum yytokentype
+  {
+    AROMATIC_ATOM_TOKEN = 258,
+    ORGANIC_ATOM_TOKEN = 259,
+    ATOM_TOKEN = 260,
+    SIMPLE_ATOM_QUERY_TOKEN = 261,
+    COMPLEX_ATOM_QUERY_TOKEN = 262,
+    RINGSIZE_ATOM_QUERY_TOKEN = 263,
+    RINGBOND_ATOM_QUERY_TOKEN = 264,
+    IMPLICIT_H_ATOM_QUERY_TOKEN = 265,
+    HYB_TOKEN = 266,
+    ZERO_TOKEN = 267,
+    NONZERO_DIGIT_TOKEN = 268,
+    GROUP_OPEN_TOKEN = 269,
+    GROUP_CLOSE_TOKEN = 270,
+    SEPARATOR_TOKEN = 271,
+    HASH_TOKEN = 272,
+    MINUS_TOKEN = 273,
+    PLUS_TOKEN = 274,
+    CHIRAL_MARKER_TOKEN = 275,
+    CHI_CLASS_TOKEN = 276,
+    CHI_CLASS_OH_TOKEN = 277,
+    H_TOKEN = 278,
+    AT_TOKEN = 279,
+    PERCENT_TOKEN = 280,
+    ATOM_OPEN_TOKEN = 281,
+    ATOM_CLOSE_TOKEN = 282,
+    NOT_TOKEN = 283,
+    AND_TOKEN = 284,
+    OR_TOKEN = 285,
+    SEMI_TOKEN = 286,
+    BEGIN_RECURSE = 287,
+    END_RECURSE = 288,
+    COLON_TOKEN = 289,
+    UNDERSCORE_TOKEN = 290,
+    BOND_TOKEN = 291,
+    EOS_TOKEN = 292
+  };
+#endif
+
+/* Value type.  */
+#if ! defined YYSTYPE && ! defined YYSTYPE_IS_DECLARED
+typedef union YYSTYPE YYSTYPE;
+union YYSTYPE
+{
+#line 51 "smarts.yy" /* yacc.c:1909  */
+
+  int                      moli;
+  RDKit::QueryAtom * atom;
+  RDKit::QueryBond * bond;
+  int                      ival;
+
+#line 99 "/scratch/RDKit_git/Code/GraphMol/SmilesParse/smarts.tab.hpp" /* yacc.c:1909  */
+};
+# define YYSTYPE_IS_TRIVIAL 1
+# define YYSTYPE_IS_DECLARED 1
+#endif
+
+
+
+int yysmarts_parse (const char *input, std::vector<RDKit::RWMol *> *molList, void *scanner);
+
+#endif /* !YY_YYSMARTS_SCRATCH_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMARTS_TAB_HPP_INCLUDED  */

Code/GraphMol/SmilesParse/smiles.tab.hpp

@@ -0,0 +1,97 @@
+/* A Bison parser, made by GNU Bison 3.0.4.  */
+
+/* Bison interface for Yacc-like parsers in C
+
+   Copyright (C) 1984, 1989-1990, 2000-2015 Free Software Foundation, Inc.
+
+   This program is free software: you can redistribute it and/or modify
+   it under the terms of the GNU General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   This program is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU General Public License for more details.
+
+   You should have received a copy of the GNU General Public License
+   along with this program.  If not, see <http://www.gnu.org/licenses/>.  */
+
+/* As a special exception, you may create a larger work that contains
+   part or all of the Bison parser skeleton and distribute that work
+   under terms of your choice, so long as that work isn't itself a
+   parser generator using the skeleton or a modified version thereof
+   as a parser skeleton.  Alternatively, if you modify or redistribute
+   the parser skeleton itself, you may (at your option) remove this
+   special exception, which will cause the skeleton and the resulting
+   Bison output files to be licensed under the GNU General Public
+   License without this special exception.
+
+   This special exception was added by the Free Software Foundation in
+   version 2.2 of Bison.  */
+
+#ifndef YY_YYSMILES_USERS_LANDRGR1_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMILES_TAB_HPP_INCLUDED
+# define YY_YYSMILES_USERS_LANDRGR1_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMILES_TAB_HPP_INCLUDED
+/* Debug traces.  */
+#ifndef YYDEBUG
+# define YYDEBUG 0
+#endif
+#if YYDEBUG
+extern int yysmiles_debug;
+#endif
+
+/* Token type.  */
+#ifndef YYTOKENTYPE
+# define YYTOKENTYPE
+  enum yytokentype
+  {
+    AROMATIC_ATOM_TOKEN = 258,
+    ATOM_TOKEN = 259,
+    ORGANIC_ATOM_TOKEN = 260,
+    NONZERO_DIGIT_TOKEN = 261,
+    ZERO_TOKEN = 262,
+    GROUP_OPEN_TOKEN = 263,
+    GROUP_CLOSE_TOKEN = 264,
+    SEPARATOR_TOKEN = 265,
+    LOOP_CONNECTOR_TOKEN = 266,
+    MINUS_TOKEN = 267,
+    PLUS_TOKEN = 268,
+    CHIRAL_MARKER_TOKEN = 269,
+    CHI_CLASS_TOKEN = 270,
+    CHI_CLASS_OH_TOKEN = 271,
+    H_TOKEN = 272,
+    AT_TOKEN = 273,
+    PERCENT_TOKEN = 274,
+    COLON_TOKEN = 275,
+    BOND_TOKEN = 276,
+    ATOM_OPEN_TOKEN = 277,
+    ATOM_CLOSE_TOKEN = 278,
+    EOS_TOKEN = 279
+  };
+#endif
+
+/* Value type.  */
+#if ! defined YYSTYPE && ! defined YYSTYPE_IS_DECLARED
+
+union YYSTYPE
+{
+#line 57 "smiles.yy" /* yacc.c:1915  */
+
+  int                      moli;
+  RDKit::Atom * atom;
+  RDKit::Bond * bond;
+  int                      ival;
+
+#line 86 "/Users/landrgr1/RDKit_git/Code/GraphMol/SmilesParse/smiles.tab.hpp" /* yacc.c:1915  */
+};
+
+typedef union YYSTYPE YYSTYPE;
+# define YYSTYPE_IS_TRIVIAL 1
+# define YYSTYPE_IS_DECLARED 1
+#endif
+
+
+
+int yysmiles_parse (const char *input, std::vector<RDKit::RWMol *> *molList, std::list<unsigned int> *branchPoints, void *scanner);
+
+#endif /* !YY_YYSMILES_USERS_LANDRGR1_RDKIT_GIT_CODE_GRAPHMOL_SMILESPARSE_SMILES_TAB_HPP_INCLUDED  */

Code/RDGeneral/versions.h

@@ -0,0 +1,14 @@
+// $Id: versions.h 1443 2010-07-01 03:55:11Z glandrum $
+//
+// Copyright (c) 2010 greg Landrum
+//
+//   @@ All Rights Reserved  @@
+//
+namespace RDKit {
+  const char * const rdkitVersion="2016.03.1.dev1";
+
+  // The Boost version as detected at build time.
+  // CMake's Boost_LIB_VERSION is defined by the FindBoost.cmake module
+  // to be the same as the value from <boost/version.hpp>
+  const char * const boostVersion="1_59";
+}  

WIN_BUILD.bat

@@ -0,0 +1,26 @@
+call "%VS140COMNTOOLS%\..\..\VC\vcvarsall.bat" amd64
+
+rem CLEAN
+rename build buildtodelete
+rename lib libtodelete
+del /f/s/q buildtodelete > nul
+rmdir /s/q buildtodelete
+del /f/s/q libtodelete > nul
+rmdir /s/q libtodelete
+
+rem CALL CMAKE
+SET PYTHON_DIR=%NMRS_DEV_PYTHONBASE%
+SET PYTHON_LIBRARY=%PYTHON_DIR%/libs/python35.lib
+SET NUMPY_DIR=%PYTHON_DIR%/Lib/site-packages/numpy/core/include
+SET BOOST_ROOT=%NMRS_DEV_BOOSTBASE%
+SET BOOST_LIBRARYDIR=%BOOST_ROOT%/lib
+mkdir build
+cd build
+cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DPYTHON_EXECUTABLE=%PYTHON_DIR%/python.exe -DPYTHON_INCLUDE_DIR=%PYTHON_DIR%/include -DPYTHON_LIBRARY=%PYTHON_LIBRARY% -DPYTHON_NUMPY_INCLUDE_PATH=%NUMPY_DIR% -DBOOST_ROOT=%BOOST_ROOT% -DBOOST_LIBRARYDIR=%BOOST_LIBRARYDIR% -G"Visual Studio 14 2015 Win64" ..
+cd ..
+
+rem BUILD
+cd build
+MSBuild /m:12 /p:Configuration=Debug INSTALL.vcxproj
+MSBuild /m:12 /p:Configuration=Release INSTALL.vcxproj
+cd ..

lib/rdkit-config-version.cmake

@@ -0,0 +1,7 @@
+set (PACKAGE_VERSION "1.2016.03.1.dev1")
+if (NOT "${PACKAGE_FIND_VERSION}" VERSION_GREATER  "1.2016.03.1.dev1")
+    set (PACKAGE_VERSION_COMPATIBLE 1) # assuming backward compatible
+    if ("$PACKAGE_FIND_VERSION}" VERSION_EQUAL  "1.2016.03.1.dev1")
+        set (PACKAGE_VERSION_EXACT 1) # matches exactly
+    endif ()
+endif ()

lib/rdkit-config.cmake

@@ -0,0 +1,9 @@
+# Compute installation prefix relative to this file
+get_filename_component (_dir "${CMAKE_CURRENT_LIST_FILE}" PATH)
+get_filename_component (_prefix "${_dir}/.." ABSOLUTE)
+
+# Import the targets
+include ("${_prefix}/lib/rdkit-targets.cmake")
+
+# Report other info
+set (RDKit_INCLUDE_DIRS "${_prefix}/Code")

lib/rdkit-targets-release.cmake

@@ -0,0 +1,449 @@
+#----------------------------------------------------------------
+# Generated CMake target import file for configuration "Release".
+#----------------------------------------------------------------
+
+# Commands may need to know the format version.
+set(CMAKE_IMPORT_FILE_VERSION 1)
+
+# Import target "RDGeneral" for configuration "Release"
+set_property(TARGET RDGeneral APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(RDGeneral PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib;C:/sources/boost_1_59_0_prebuilt/lib/boost_thread-vc140-mt-1_59.lib;C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/RDGeneral.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS RDGeneral )
+list(APPEND _IMPORT_CHECK_FILES_FOR_RDGeneral "C:/sources/rdkit-JLVarjo/lib/RDGeneral.lib" )
+
+# Import target "RDBoost" for configuration "Release"
+set_property(TARGET RDBoost APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(RDBoost PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/RDBoost.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS RDBoost )
+list(APPEND _IMPORT_CHECK_FILES_FOR_RDBoost "C:/sources/rdkit-JLVarjo/lib/RDBoost.lib" )
+
+# Import target "DataStructs" for configuration "Release"
+set_property(TARGET DataStructs APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(DataStructs PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/DataStructs.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS DataStructs )
+list(APPEND _IMPORT_CHECK_FILES_FOR_DataStructs "C:/sources/rdkit-JLVarjo/lib/DataStructs.lib" )
+
+# Import target "RDGeometryLib" for configuration "Release"
+set_property(TARGET RDGeometryLib APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(RDGeometryLib PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/RDGeometryLib.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS RDGeometryLib )
+list(APPEND _IMPORT_CHECK_FILES_FOR_RDGeometryLib "C:/sources/rdkit-JLVarjo/lib/RDGeometryLib.lib" )
+
+# Import target "Alignment" for configuration "Release"
+set_property(TARGET Alignment APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Alignment PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Alignment.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Alignment )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Alignment "C:/sources/rdkit-JLVarjo/lib/Alignment.lib" )
+
+# Import target "EigenSolvers" for configuration "Release"
+set_property(TARGET EigenSolvers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(EigenSolvers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/EigenSolvers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS EigenSolvers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_EigenSolvers "C:/sources/rdkit-JLVarjo/lib/EigenSolvers.lib" )
+
+# Import target "Optimizer" for configuration "Release"
+set_property(TARGET Optimizer APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Optimizer PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Optimizer.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Optimizer )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Optimizer "C:/sources/rdkit-JLVarjo/lib/Optimizer.lib" )
+
+# Import target "ForceField" for configuration "Release"
+set_property(TARGET ForceField APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ForceField PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ForceField.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ForceField )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ForceField "C:/sources/rdkit-JLVarjo/lib/ForceField.lib" )
+
+# Import target "DistGeometry" for configuration "Release"
+set_property(TARGET DistGeometry APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(DistGeometry PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/DistGeometry.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS DistGeometry )
+list(APPEND _IMPORT_CHECK_FILES_FOR_DistGeometry "C:/sources/rdkit-JLVarjo/lib/DistGeometry.lib" )
+
+# Import target "Catalogs" for configuration "Release"
+set_property(TARGET Catalogs APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Catalogs PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Catalogs.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Catalogs )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Catalogs "C:/sources/rdkit-JLVarjo/lib/Catalogs.lib" )
+
+# Import target "GraphMol" for configuration "Release"
+set_property(TARGET GraphMol APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(GraphMol PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib;C:/sources/boost_1_59_0_prebuilt/lib/boost_thread-vc140-mt-1_59.lib;C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/GraphMol.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS GraphMol )
+list(APPEND _IMPORT_CHECK_FILES_FOR_GraphMol "C:/sources/rdkit-JLVarjo/lib/GraphMol.lib" )
+
+# Import target "Depictor" for configuration "Release"
+set_property(TARGET Depictor APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Depictor PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Depictor.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Depictor )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Depictor "C:/sources/rdkit-JLVarjo/lib/Depictor.lib" )
+
+# Import target "SmilesParse" for configuration "Release"
+set_property(TARGET SmilesParse APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(SmilesParse PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/SmilesParse.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS SmilesParse )
+list(APPEND _IMPORT_CHECK_FILES_FOR_SmilesParse "C:/sources/rdkit-JLVarjo/lib/SmilesParse.lib" )
+
+# Import target "FileParsers" for configuration "Release"
+set_property(TARGET FileParsers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(FileParsers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/FileParsers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS FileParsers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_FileParsers "C:/sources/rdkit-JLVarjo/lib/FileParsers.lib" )
+
+# Import target "SubstructMatch" for configuration "Release"
+set_property(TARGET SubstructMatch APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(SubstructMatch PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/SubstructMatch.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS SubstructMatch )
+list(APPEND _IMPORT_CHECK_FILES_FOR_SubstructMatch "C:/sources/rdkit-JLVarjo/lib/SubstructMatch.lib" )
+
+# Import target "ChemReactions" for configuration "Release"
+set_property(TARGET ChemReactions APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ChemReactions PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ChemReactions.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ChemReactions )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ChemReactions "C:/sources/rdkit-JLVarjo/lib/ChemReactions.lib" )
+
+# Import target "ChemTransforms" for configuration "Release"
+set_property(TARGET ChemTransforms APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ChemTransforms PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ChemTransforms.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ChemTransforms )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ChemTransforms "C:/sources/rdkit-JLVarjo/lib/ChemTransforms.lib" )
+
+# Import target "Subgraphs" for configuration "Release"
+set_property(TARGET Subgraphs APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Subgraphs PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Subgraphs.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Subgraphs )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Subgraphs "C:/sources/rdkit-JLVarjo/lib/Subgraphs.lib" )
+
+# Import target "FilterCatalog" for configuration "Release"
+set_property(TARGET FilterCatalog APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(FilterCatalog PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/FilterCatalog.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS FilterCatalog )
+list(APPEND _IMPORT_CHECK_FILES_FOR_FilterCatalog "C:/sources/rdkit-JLVarjo/lib/FilterCatalog.lib" )
+
+# Import target "FragCatalog" for configuration "Release"
+set_property(TARGET FragCatalog APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(FragCatalog PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/FragCatalog.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS FragCatalog )
+list(APPEND _IMPORT_CHECK_FILES_FOR_FragCatalog "C:/sources/rdkit-JLVarjo/lib/FragCatalog.lib" )
+
+# Import target "Descriptors" for configuration "Release"
+set_property(TARGET Descriptors APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Descriptors PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Descriptors.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Descriptors )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Descriptors "C:/sources/rdkit-JLVarjo/lib/Descriptors.lib" )
+
+# Import target "Fingerprints" for configuration "Release"
+set_property(TARGET Fingerprints APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(Fingerprints PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/Fingerprints.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS Fingerprints )
+list(APPEND _IMPORT_CHECK_FILES_FOR_Fingerprints "C:/sources/rdkit-JLVarjo/lib/Fingerprints.lib" )
+
+# Import target "PartialCharges" for configuration "Release"
+set_property(TARGET PartialCharges APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(PartialCharges PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/PartialCharges.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS PartialCharges )
+list(APPEND _IMPORT_CHECK_FILES_FOR_PartialCharges "C:/sources/rdkit-JLVarjo/lib/PartialCharges.lib" )
+
+# Import target "MolTransforms" for configuration "Release"
+set_property(TARGET MolTransforms APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolTransforms PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolTransforms.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolTransforms )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolTransforms "C:/sources/rdkit-JLVarjo/lib/MolTransforms.lib" )
+
+# Import target "ForceFieldHelpers" for configuration "Release"
+set_property(TARGET ForceFieldHelpers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ForceFieldHelpers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ForceFieldHelpers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ForceFieldHelpers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ForceFieldHelpers "C:/sources/rdkit-JLVarjo/lib/ForceFieldHelpers.lib" )
+
+# Import target "DistGeomHelpers" for configuration "Release"
+set_property(TARGET DistGeomHelpers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(DistGeomHelpers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/DistGeomHelpers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS DistGeomHelpers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_DistGeomHelpers "C:/sources/rdkit-JLVarjo/lib/DistGeomHelpers.lib" )
+
+# Import target "MolAlign" for configuration "Release"
+set_property(TARGET MolAlign APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolAlign PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolAlign.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolAlign )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolAlign "C:/sources/rdkit-JLVarjo/lib/MolAlign.lib" )
+
+# Import target "MolChemicalFeatures" for configuration "Release"
+set_property(TARGET MolChemicalFeatures APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolChemicalFeatures PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolChemicalFeatures.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolChemicalFeatures )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolChemicalFeatures "C:/sources/rdkit-JLVarjo/lib/MolChemicalFeatures.lib" )
+
+# Import target "ShapeHelpers" for configuration "Release"
+set_property(TARGET ShapeHelpers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ShapeHelpers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ShapeHelpers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ShapeHelpers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ShapeHelpers "C:/sources/rdkit-JLVarjo/lib/ShapeHelpers.lib" )
+
+# Import target "MolCatalog" for configuration "Release"
+set_property(TARGET MolCatalog APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolCatalog PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolCatalog.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolCatalog )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolCatalog "C:/sources/rdkit-JLVarjo/lib/MolCatalog.lib" )
+
+# Import target "MolDraw2D" for configuration "Release"
+set_property(TARGET MolDraw2D APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolDraw2D PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolDraw2D.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolDraw2D )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolDraw2D "C:/sources/rdkit-JLVarjo/lib/MolDraw2D.lib" )
+
+# Import target "FMCS" for configuration "Release"
+set_property(TARGET FMCS APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(FMCS PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/FMCS.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS FMCS )
+list(APPEND _IMPORT_CHECK_FILES_FOR_FMCS "C:/sources/rdkit-JLVarjo/lib/FMCS.lib" )
+
+# Import target "MolHash" for configuration "Release"
+set_property(TARGET MolHash APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MolHash PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MolHash.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MolHash )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MolHash "C:/sources/rdkit-JLVarjo/lib/MolHash.lib" )
+
+# Import target "MMPA" for configuration "Release"
+set_property(TARGET MMPA APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(MMPA PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/MMPA.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS MMPA )
+list(APPEND _IMPORT_CHECK_FILES_FOR_MMPA "C:/sources/rdkit-JLVarjo/lib/MMPA.lib" )
+
+# Import target "ReducedGraphs" for configuration "Release"
+set_property(TARGET ReducedGraphs APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ReducedGraphs PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ReducedGraphs.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ReducedGraphs )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ReducedGraphs "C:/sources/rdkit-JLVarjo/lib/ReducedGraphs.lib" )
+
+# Import target "SLNParse" for configuration "Release"
+set_property(TARGET SLNParse APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(SLNParse PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/SLNParse.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS SLNParse )
+list(APPEND _IMPORT_CHECK_FILES_FOR_SLNParse "C:/sources/rdkit-JLVarjo/lib/SLNParse.lib" )
+
+# Import target "SimDivPickers" for configuration "Release"
+set_property(TARGET SimDivPickers APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(SimDivPickers PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/SimDivPickers.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS SimDivPickers )
+list(APPEND _IMPORT_CHECK_FILES_FOR_SimDivPickers "C:/sources/rdkit-JLVarjo/lib/SimDivPickers.lib" )
+
+# Import target "hc" for configuration "Release"
+set_property(TARGET hc APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(hc PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "C"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/hc.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS hc )
+list(APPEND _IMPORT_CHECK_FILES_FOR_hc "C:/sources/rdkit-JLVarjo/lib/hc.lib" )
+
+# Import target "InfoTheory" for configuration "Release"
+set_property(TARGET InfoTheory APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(InfoTheory PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/InfoTheory.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS InfoTheory )
+list(APPEND _IMPORT_CHECK_FILES_FOR_InfoTheory "C:/sources/rdkit-JLVarjo/lib/InfoTheory.lib" )
+
+# Import target "ChemicalFeatures" for configuration "Release"
+set_property(TARGET ChemicalFeatures APPEND PROPERTY IMPORTED_CONFIGURATIONS RELEASE)
+set_target_properties(ChemicalFeatures PROPERTIES
+  IMPORTED_LINK_INTERFACE_LANGUAGES_RELEASE "CXX"
+  IMPORTED_LINK_INTERFACE_LIBRARIES_RELEASE "C:/sources/boost_1_59_0_prebuilt/lib/boost_system-vc140-mt-1_59.lib"
+  IMPORTED_LOCATION_RELEASE "C:/sources/rdkit-JLVarjo/lib/ChemicalFeatures.lib"
+  )
+
+list(APPEND _IMPORT_CHECK_TARGETS ChemicalFeatures )
+list(APPEND _IMPORT_CHECK_FILES_FOR_ChemicalFeatures "C:/sources/rdkit-JLVarjo/lib/ChemicalFeatures.lib" )
+
+# Commands beyond this point should not need to know the version.
+set(CMAKE_IMPORT_FILE_VERSION)

lib/rdkit-targets.cmake

@@ -0,0 +1,198 @@
+# Generated by CMake 3.4.3
+
+if("${CMAKE_MAJOR_VERSION}.${CMAKE_MINOR_VERSION}" LESS 2.5)
+   message(FATAL_ERROR "CMake >= 2.6.0 required")
+endif()
+cmake_policy(PUSH)
+cmake_policy(VERSION 2.6)
+#----------------------------------------------------------------
+# Generated CMake target import file.
+#----------------------------------------------------------------
+
+# Commands may need to know the format version.
+set(CMAKE_IMPORT_FILE_VERSION 1)
+
+# Protect against multiple inclusion, which would fail when already imported targets are added once more.
+set(_targetsDefined)
+set(_targetsNotDefined)
+set(_expectedTargets)
+foreach(_expectedTarget RDGeneral RDBoost DataStructs RDGeometryLib Alignment EigenSolvers Optimizer ForceField DistGeometry Catalogs GraphMol Depictor SmilesParse FileParsers SubstructMatch ChemReactions ChemTransforms Subgraphs FilterCatalog FragCatalog Descriptors Fingerprints PartialCharges MolTransforms ForceFieldHelpers DistGeomHelpers MolAlign MolChemicalFeatures ShapeHelpers MolCatalog MolDraw2D FMCS MolHash MMPA ReducedGraphs SLNParse SimDivPickers hc InfoTheory ChemicalFeatures)
+  list(APPEND _expectedTargets ${_expectedTarget})
+  if(NOT TARGET ${_expectedTarget})
+    list(APPEND _targetsNotDefined ${_expectedTarget})
+  endif()
+  if(TARGET ${_expectedTarget})
+    list(APPEND _targetsDefined ${_expectedTarget})
+  endif()
+endforeach()
+if("${_targetsDefined}" STREQUAL "${_expectedTargets}")
+  set(CMAKE_IMPORT_FILE_VERSION)
+  cmake_policy(POP)
+  return()
+endif()
+if(NOT "${_targetsDefined}" STREQUAL "")
+  message(FATAL_ERROR "Some (but not all) targets in this export set were already defined.\nTargets Defined: ${_targetsDefined}\nTargets not yet defined: ${_targetsNotDefined}\n")
+endif()
+unset(_targetsDefined)
+unset(_targetsNotDefined)
+unset(_expectedTargets)
+
+
+# The installation prefix configured by this project.
+set(_IMPORT_PREFIX "C:/Program Files/RDKit")
+
+# Create imported target RDGeneral
+add_library(RDGeneral STATIC IMPORTED)
+
+# Create imported target RDBoost
+add_library(RDBoost STATIC IMPORTED)
+
+# Create imported target DataStructs
+add_library(DataStructs STATIC IMPORTED)
+
+# Create imported target RDGeometryLib
+add_library(RDGeometryLib STATIC IMPORTED)
+
+# Create imported target Alignment
+add_library(Alignment STATIC IMPORTED)
+
+# Create imported target EigenSolvers
+add_library(EigenSolvers STATIC IMPORTED)
+
+# Create imported target Optimizer
+add_library(Optimizer STATIC IMPORTED)
+
+# Create imported target ForceField
+add_library(ForceField STATIC IMPORTED)
+
+# Create imported target DistGeometry
+add_library(DistGeometry STATIC IMPORTED)
+
+# Create imported target Catalogs
+add_library(Catalogs STATIC IMPORTED)
+
+# Create imported target GraphMol
+add_library(GraphMol STATIC IMPORTED)
+
+# Create imported target Depictor
+add_library(Depictor STATIC IMPORTED)
+
+# Create imported target SmilesParse
+add_library(SmilesParse STATIC IMPORTED)
+
+# Create imported target FileParsers
+add_library(FileParsers STATIC IMPORTED)
+
+# Create imported target SubstructMatch
+add_library(SubstructMatch STATIC IMPORTED)
+
+# Create imported target ChemReactions
+add_library(ChemReactions STATIC IMPORTED)
+
+# Create imported target ChemTransforms
+add_library(ChemTransforms STATIC IMPORTED)
+
+# Create imported target Subgraphs
+add_library(Subgraphs STATIC IMPORTED)
+
+# Create imported target FilterCatalog
+add_library(FilterCatalog STATIC IMPORTED)
+
+# Create imported target FragCatalog
+add_library(FragCatalog STATIC IMPORTED)
+
+# Create imported target Descriptors
+add_library(Descriptors STATIC IMPORTED)
+
+# Create imported target Fingerprints
+add_library(Fingerprints STATIC IMPORTED)
+
+# Create imported target PartialCharges
+add_library(PartialCharges STATIC IMPORTED)
+
+# Create imported target MolTransforms
+add_library(MolTransforms STATIC IMPORTED)
+
+# Create imported target ForceFieldHelpers
+add_library(ForceFieldHelpers STATIC IMPORTED)
+
+# Create imported target DistGeomHelpers
+add_library(DistGeomHelpers STATIC IMPORTED)
+
+# Create imported target MolAlign
+add_library(MolAlign STATIC IMPORTED)
+
+# Create imported target MolChemicalFeatures
+add_library(MolChemicalFeatures STATIC IMPORTED)
+
+# Create imported target ShapeHelpers
+add_library(ShapeHelpers STATIC IMPORTED)
+
+# Create imported target MolCatalog
+add_library(MolCatalog STATIC IMPORTED)
+
+# Create imported target MolDraw2D
+add_library(MolDraw2D STATIC IMPORTED)
+
+# Create imported target FMCS
+add_library(FMCS STATIC IMPORTED)
+
+# Create imported target MolHash
+add_library(MolHash STATIC IMPORTED)
+
+# Create imported target MMPA
+add_library(MMPA STATIC IMPORTED)
+
+# Create imported target ReducedGraphs
+add_library(ReducedGraphs STATIC IMPORTED)
+
+# Create imported target SLNParse
+add_library(SLNParse STATIC IMPORTED)
+
+# Create imported target SimDivPickers
+add_library(SimDivPickers STATIC IMPORTED)
+
+# Create imported target hc
+add_library(hc STATIC IMPORTED)
+
+# Create imported target InfoTheory
+add_library(InfoTheory STATIC IMPORTED)
+
+# Create imported target ChemicalFeatures
+add_library(ChemicalFeatures STATIC IMPORTED)
+
+# Load information for each installed configuration.
+get_filename_component(_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH)
+file(GLOB CONFIG_FILES "${_DIR}/rdkit-targets-*.cmake")
+foreach(f ${CONFIG_FILES})
+  include(${f})
+endforeach()
+
+# Cleanup temporary variables.
+set(_IMPORT_PREFIX)
+
+# Loop over all imported files and verify that they actually exist
+foreach(target ${_IMPORT_CHECK_TARGETS} )
+  foreach(file ${_IMPORT_CHECK_FILES_FOR_${target}} )
+    if(NOT EXISTS "${file}" )
+      message(FATAL_ERROR "The imported target \"${target}\" references the file
+   \"${file}\"
+but this file does not exist.  Possible reasons include:
+* The file was deleted, renamed, or moved to another location.
+* An install or uninstall procedure did not complete successfully.
+* The installation package was faulty and contained
+   \"${CMAKE_CURRENT_LIST_FILE}\"
+but not all the files it references.
+")
+    endif()
+  endforeach()
+  unset(_IMPORT_CHECK_FILES_FOR_${target})
+endforeach()
+unset(_IMPORT_CHECK_TARGETS)
+
+# This file does not depend on other imported targets which have
+# been exported from the same project but in a separate export set.
+
+# Commands beyond this point should not need to know the version.
+set(CMAKE_IMPORT_FILE_VERSION)
+cmake_policy(POP)

rdkit/Chem/inchi.py

@@ -0,0 +1,33 @@
+# $Id$
+
+#  Copyright (c) 2011, 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.
+#
+# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+# A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+# OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+# LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+# DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+# THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+# OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+#
+
+INCHI_AVAILABLE = False

rdkit/RDPaths.py

@@ -0,0 +1,8 @@
+import os
+# unset so to trigger exceptions and track use: RDBaseDir=os.environ['RDBASE']
+RDCodeDir=os.path.join(r'','rdkit')
+# not really hard-coded alternative RDCodeDir=os.path.dirname(__file__)
+_share = os.path.join(r'C:/Program Files/RDKit', r'')
+RDDataDir=os.path.join(_share,'Data')
+RDDocsDir=os.path.join(_share,'Docs')
+RDProjDir=os.path.join(_share,'Projects')