Question

我正在使用Ubuntu 16.04，并尝试从official documentation安装RDKit。我安装了先决条件，下载了zip文件并将其解压缩到我的文件夹中。创建一个构建目录，输入它，然后输入cmake ..，这就是输出

    -- Found Catch2 source in /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/catch/catch
CATCH: /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/catch/catch/single_include
CMake Warning at /home/krishna/anaconda3/share/cmake-3.12/Modules/FindBoost.cmake:1727 (message):
  No header defined for python-py37; skipping header check
Call Stack (most recent call first):
  CMakeLists.txt:236 (find_package)


PYTHON Py_ENABLE_SHARED: 0
PYTHON USING LINK LINE: -pthread -shared -Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,-rpath,/home/krishna/anaconda3/lib -L/home/krishna/anaconda3/lib -Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,-rpath,/home/krishna/anaconda3/lib -L/home/krishna/anaconda3/lib
-- Boost version: 1.58.0
-- Found the following Boost libraries:
--   serialization
== Using strict rotor definition
-- Found MAEParser source in /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/CoordGen/maeparser
-- Found coordgenlibs source in /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/CoordGen/coordgenlibs
== Updating Filters.cpp from pains file
== Done updating pains files
-- Found RapidJSON source in /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External
-- Configuring done
-- Generating done
-- Build files have been written to: /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/build

稍后我输入make时，我收到以下消息

[  0%] Built target catch
[  0%] Built target inchi_support
[  0%] Building CXX object External/CoordGen/CMakeFiles/maeparser.dir/maeparser/MaeBlock.cpp.o
In file included from /home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/CoordGen/maeparser/MaeBlock.cpp:1:0:
/home/krishna/Coding/GitHub Projects/rdkit-Release_2018_09_1/External/CoordGen/maeparser/MaeBlock.hpp:3:10: fatal error: boost/dynamic_bitset.hpp: No such file or directory
 #include <boost/dynamic_bitset.hpp>
          ^~~~~~~~~~~~~~~~~~~~~~~~~~
compilation terminated.
External/CoordGen/CMakeFiles/maeparser.dir/build.make:75: recipe for target 'External/CoordGen/CMakeFiles/maeparser.dir/maeparser/MaeBlock.cpp.o' failed
make[2]: *** [External/CoordGen/CMakeFiles/maeparser.dir/maeparser/MaeBlock.cpp.o] Error 1
CMakeFiles/Makefile2:275: recipe for target 'External/CoordGen/CMakeFiles/maeparser.dir/all' failed
make[1]: *** [External/CoordGen/CMakeFiles/maeparser.dir/all] Error 2
Makefile:162: recipe for target 'all' failed
make: *** [all] Error 2

我已经安装了最新的boost库，bashrc文件也已更新为

export RDBASE=/rdkit-Release_2018_09_1/Release_2018_09_1
export LD_LIBRARY_PATH=$RDBASE/lib:$LD_LIBRARY_PATH
export PYTHONPATH=$RDBASE:$PYTHONPATH
export PATH=$PATH:/Coding/boost_1_69_0

请帮助！要成功构建模块，应该更改什么？

Answer 1

我无法发表评论（声誉...），但我看到您正在使用Anaconda。为什么不通过conda安装？只需在要安装rdkit的环境中键入path="/ApplicationName"。

RDKit构建错误

1 个答案: