RDKit大楼E

Question

Rdkit（版本：2013_09_1）make给出了一些错误：

make[2]: [Code/GraphMol/SLNParse/testSLNParse]

[Code/GraphMol/SLNParse/CMakeFiles/testSLNParse.dir/all] Error 2

之前的步骤（Boost 1.54.0，EIGEN3）

------------------------------------------------------提升---------------------------------------

mkdir ~/boost

mkdir ~/boost/boost-home

cd ~/boost/

wget "source to boost"

tar zxvf boost_1_54_0.tar.bz2

cd boost_1_54_0/

./bootstrap.sh --with-python-version=2.7 

./b2 --prefix=/lustre/home/ic003/amakris/boost/boost-home --enable-unicode=ucs4 link=shared install

export LD_LIBRARY_PATH="lustre/home/ic003/amakris/boost/boost-home/lib:${LD_LIBRARY_PATH}"

export LD_LIBRARY_PATH="/lustre/home/ic003/amakris/boost/boost_1_54_0/bin.v2/libs/python/build/gcc-5.4.0/release/threading-multi/:${LD_LIBRARY_PATH}"

---

-----------------------------------------------------RDKIT------------------------------------------------------

^{pr2}$

export RDBASE=/lustre/home/ic003/amakris/rdkit/RDKit_2013_09_1

export LD_LIBRARY_PATH=$RDBASE/lib:$LD_LIBRARY_PATH

export PYTHONPATH=$RDBASE:$PYTHONPATH

在CMakeLists.txt文件我补充道：

SET(CMAKE_INCLUDE_PATH ${CMAKE_INCLUDE_PATH}"/lustre/home/ic003/amakris/boost/boost-home/include")
SET(CMAKE_LIBRARY_PATH ${CMAKE_LIBRARY_PATH} "/lustre/home/ic003/amakris/boost/boost-home/lib")
SET(Boost_LIBRARY_DIRS "/lustre/home/ic003/amakris/boost/boost-home/lib")

为了确保使用正确版本的boost（而不是系统默认的1.64版本）。在

mkdir $RDBASE/build

cd build

^{4磅}$

c制作结果：

-- Check if the system is big endian

-- Searching 16 bit integer

-- Looking for sys/types.h

-- Looking for sys/types.h - found

-- Looking for stdint.h

-- Looking for stdint.h - found

-- Looking for stddef.h

-- Looking for stddef.h - found

-- Check size of unsigned short

-- Check size of unsigned short - done

-- Using unsigned short

-- Check if the system is big endian - little endian

-- Found PythonLibs: /usr/lib64/libpython2.7.so (found version "2.7.5")
-- Found PythonInterp: /usr/bin/python (found version "2.7.5")

-- Boost version: 1.54.0

-- Found the following Boost libraries:

-- python

-- Looking for include file pthread.h

-- Looking for include file pthread.h - found

-- Looking for pthread_create

-- Looking for pthread_create - not found

-- Looking for pthread_create in pthreads

-- Looking for pthread_create in pthreads - not found

-- Looking for pthread_create in pthread

-- Looking for pthread_create in pthread - found

-- Found Threads: TRUE

-- Could NOT find InChI in system locations (missing: INCHI_LIBRARY INCHI_INCLUDE_DIR)

-- Found InChI software locally

-- Found BISON: /usr/bin/bison

-- Found FLEX: /usr/bin/flex

-- Boost version: 1.54.0

-- Found the following Boost libraries:

-- regex

-- Configuring done

-- Generating done

当我尝试使用（make -j 4）生成时，出现以下错误：

../../../lib/libSLNParse.so{未定义的traits；&cxu；>；&cxu；>；匹配参数：regu；>；> collect2:错误：ld返回1退出状态 生成[2]：[Code/GraphMol/SLNParse/testSLNParse]错误1 生成[1]：[Code/GraphMol/SLNParse/CMakeFiles/测试slnparse.dir/all]错误2

我知道如果我添加cmake-DRDK_BUILD_SLN_SUPPORT=OFF构建成功。但我需要SLN的支持所以我不用它。在

有人知道出什么问题了吗？（我想要以上软件包的这些版本，而且我没有sudo特权）。在

提前谢谢你。在