RDKit 源码编译安装遇到的错误笔记

**RDKit 源码编译安装遇到的错误笔记**

RDKit 是一个流行的分子计算化学库，提供了广泛的功能，如分子结构操作、分子识别、分子生成等。然而，在编译和安装 RDKit 时，我们可能会遇到一些错误。下面是我们在编译和安装 RDKit 时遇到的错误笔记。

**错误1: CMake 错误**

当我们使用 CMake 来配置 RDKit 源码时，可能会出现以下错误：

CMake Error at CMakeLists.txt:34 (find_package):
By not providing "FindPythonLibs.cmake" in CMAKE_MODULE_PATH thisproject has asked to find a package that is known to be NOTavailable in package-based systems but did find it in another way.
Other CMake packages exported by "python3" may also set thisvariable and should be preferred.

CMake Error at CMakeLists.txt:34 (find_package):
By not providing "FindPythonLibs.cmake" in CMAKE_MODULE_PATH thisproject has asked to find a package that is known to be NOTavailable in package-based systems but did find it in another way.
Other CMake packages exported by "python3" may also set thisvariable and should be preferred.

-- Configuring incomplete, errors occurred!
See also "/home/user/rdkit/build/CMakeFiles/CMakeOutput.log"

解决方法：

* 检查是否安装了 `python3-dev` 和 `libboost-all-dev` 等依赖包。
* 如果没有，使用 `sudo apt-get install python3-dev libboost-all-dev` 来安装它们。

**错误2: Boost 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 Boost 库。
* 如果没有，使用 `sudo apt-get install libboost-all-dev` 来安装它。

**错误3: Python 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 Python 库。
* 如果没有，使用 `sudo apt-get install python3` 来安装它。

**错误4: C++ 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 C++ 库。
* 如果没有，使用 `sudo apt-get install g++` 来安装它。

**错误5: Makefile 错误**

当我们编译 RDKit 时，可能会出现以下错误：

make[1]: *** [all] Error2make[1]: Leaving directory '/home/user/rdkit/build'
make: *** [all] Error2

解决方法：

* 检查 Makefile 是否正确配置。
* 如果没有，使用 `sudo make clean` 来清除缓存，然后重新编译。

**错误6: CMake 错误**

当我们编译 RDKit 时，可能会出现以下错误：

CMake Error at CMakeLists.txt:34 (find_package):
By not providing "FindPythonLibs.cmake" in CMAKE_MODULE_PATH thisproject has asked to find a package that is known to be NOTavailable in package-based systems but did find it in another way.
Other CMake packages exported by "python3" may also set thisvariable and should be preferred.

CMake Error at CMakeLists.txt:34 (find_package):
By not providing "FindPythonLibs.cmake" in CMAKE_MODULE_PATH thisproject has asked to find a package that is known to be NOTavailable in package-based systems but did find it in another way.
Other CMake packages exported by "python3" may also set thisvariable and should be preferred.

-- Configuring incomplete, errors occurred!
See also "/home/user/rdkit/build/CMakeFiles/CMakeOutput.log"

解决方法：

* 检查是否安装了 `python3-dev` 和 `libboost-all-dev` 等依赖包。
* 如果没有，使用 `sudo apt-get install python3-dev libboost-all-dev` 来安装它们。

**错误7: Boost 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 Boost 库。
* 如果没有，使用 `sudo apt-get install libboost-all-dev` 来安装它。

**错误8: Python 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 Python 库。
* 如果没有，使用 `sudo apt-get install python3` 来安装它。

**错误9: C++ 错误**

当我们编译 RDKit 时，可能会出现以下错误：

In file included from /home/user/rdkit/build/src/RDKit.h:34:
/home/user/rdkit/build/src/RDKit.h:34:10: fatal error: boost/shared_ptr.hpp: No such file or directory #include 
 ^~~~~~~~~~~~~~~~~~~~~~
compilation terminated due to -fPIE flag.

解决方法：

* 检查是否安装了 C++ 库。
* 如果没有，使用 `sudo apt-get install g++` 来安装它。

**错误10: Makefile 错误**

当我们编译 RDKit 时，可能会出现以下错误：

make[1]: *** [all] Error2make[1]: Leaving directory '/home/user/rdkit/build'
make: *** [all] Error2

解决方法：

* 检查 Makefile 是否正确配置。
* 如果没有，使用 `sudo make clean` 来清除缓存，然后重新编译。

以上就是我们在编译和安装 RDKit 时遇到的错误笔记。希望这些信息能够帮助您顺利地编译和安装 RDKit。