使用Composite Discoverer 3.1时rdkit Python出现错误

编程问答 2022-06-08

问题描述

我使用conda解释器在Pycharm上编写了一个脚本。在Pycharm上运行脚本时，运行良好。

但是，当Compound discoverer（软件）的API运行脚本时，它会显示这些警告并最终失败。

Time    Processing Node Level   Message
11:19 AM    (49): Scripting Node    Error   The executable ran for 242.6 ms and finished with error(s),exit code was :1
11:19 AM    (49): Scripting Node    Warning ImportError: DLL load Failed: The specified module Could not be found.
11:19 AM    (49): Scripting Node    Warning     from .rdBase import rdkitVersion as __version__
11:19 AM    (49): Scripting Node    Warning   File "C:\Users\BCDD\AppData\Local\Continuum\anaconda3\lib\site-packages\rdkit\__init__.py",line 2,in <module>
11:19 AM    (49): Scripting Node    Warning     from rdkit import Chem
11:19 AM    (49): Scripting Node    Warning   File "D:\BCDD\Documents\Tal\CD\Scripting\cd-scripting-node-python\node\ScriptingNode1.py",line 5,in <module>
11:19 AM    (49): Scripting Node    Warning Traceback (most recent call last):
11:19 AM    (49): Scripting Node    Info    Starting executable C:\Users\BCDD\AppData\Local\Continuum\anaconda3\python.exe with arguments D:\BCDD\Documents\Tal\CD\Scripting\cd-scripting-node-python\node\ScriptingNode1.py "C:/ProgramData/Thermo/Compound discoverer 3.1/Scratch/Job42/Script(49)/node_args.json"

我检查了这些链接以寻求帮助

  1. "import rdkit" ends with failure (missing DLLs) on Windows,even after installation of VC++ advised in tutorial #1610
  2. ImportError: DLL load failed with Windows wheel for 1.0.2 and 1.0.3
  3. ImportError: No module named 'rdkit.rdBase'

我想这与环境有关，但我一无所知。

希望提供了所有必要的信息

对于如何从Compound discoverer调试脚本或如何处理错误的任何想法/提示，将不胜感激

解决方法

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anacondadlldllpythonrdkitversion