如何为Python2安装特定版本的rdkit库? 、、 我需要安装2019年之前发布的rdkit库的一个版本,当时对Python 2的支持被删除了。这是使用这个库所必需的:我得到以下错误: 命令python setup.py egg_info: Traceback (最近一次调用):IOError中的“文件”:IOError: E ...
rdkit-config.cmake.in export the targets with a python dependency to a different config file ( Feb 19, 2025 rdkitpython-config.cmake.in export the targets with a python dependency to a different config file ( Feb 19, 2025 setup.cfg ...
"Non-functional group single bonds" - This reproduces the fragmentation pattern used in the original Hussein/Rea paper (See footnote 24, Ref. 1), and also used in the RDKit Python implementation (Ref 3) (rSMARTS: [#6+0;!$(*=,#[!#6]):1]!@!=!#[*:2]>>[*:1]-[*].[*:2]...
Getting RDKit installed with Jupyter isn't especially hard, but it's somewhat involved. For an easier setup, considerGoogle Colab. Colab is a Notebook server hosted by Google. As described in a series of videos, RDKit can be installed into Colab, eliminating most of the work described in ...
Hello All, When trying to setup rdkit in debian 9, I run into the following error: /usr/bin/ld: /usr/lib/python3.5/config-3.5m-x86_64-linux-gnu/libpython3.5m.a(exceptions.o): relocation R_X86_64_PC32 against symbol `PyExc_BaseException' can not be ...
rdkit-config.cmake.in setup.cfgBreadcrumbs rdkit / CTestCustom.ctest.in Latest commit Cannot retrieve latest commit at this time. HistoryHistory File metadata and controls Code Blame 11 lines (9 loc) · 391 Bytes Raw # Require us to have the $RDBASE env var set to run the tests IF...
rdkit-config-version.cmake.in merge in Riccardo Vianello's changes to make it easier to build c++ pr… 14年前 rdkit-config.cmake.in fix the inclusion path for the targets file (#2584) (#2589) 6年前 setup.cfg Issue1071/yapf (#1078) ...
which means the Python search path isn't right. A quick look at the build setup shows that it's not set up for that, so once I did a sudo make install then followed the INSTALL steps to build the test databases (in RDKit_Q22010_1 and not RDKit_Q22010_1/build ) ...
set(RDKit_PythonDir "${CMAKE_SOURCE_DIR}/rdkit") else(RDK_INSTALL_INTREE) if (NOT PYTHON_INSTDIR) # Determine correct installation directory for Python bindings # From http://plplot.svn.sourceforge.net/viewvc/plplot/trunk/cmake/modules/python.cmake?revision=11014 execute_process(...
Setup and Preparation 第一,把自己的python解释器的路径确认好,并将其加入到windows的系统变量中去。例如,我的python解释器是在conda中的,那么python解释器的路径就设置为C:\Users\10544\anaconda3\envs\SMR 即,Path对应的环境变量中增加C:\Users\10544\anaconda3\envs\SMR ...