步骤6: 验证安装 要验证RDKit是否安装成功,可以在Python中进行简单测试。 # 启动Python交互式命令行python# 导入RDKit进行测试fromrdkitimportChemprint(Chem.MolToSmiles(Chem.MolFromSmiles('CC(=O)Oc1ccccc1C(=O)O')))# 解释:# 导入Chem模块并创建分子的SMILES表示# 以上代码应返回'CC(=O)Oc1ccccc1C(=...
确保你的Python环境已经安装并配置正确。你可以通过在命令行(或终端)中输入以下命令来检查Python版本: bash python --version 或者如果你使用的是Python 3(通常推荐): bash python3 --version 2. 查找RDKit的官方安装指南或相关资源 RDKit的官方安装指南是一个很好的资源,你可以在这里找到详细的安装步骤:RDKit...
【摘要】 环境 系统:Windows 10 (x64) Python: Python3.7 RDKit:2019.09.3 基于RDKit的随机smiles生成 导入库 import sysimport osfrom rdkit import Chemfrom rdkit.Chem import Drawfrom rdkit.Chem.Draw import... 环境 系统:Windows 10 (x64) ...
interactive high-level object-oriented language (default python3 version) python3(<< 3.13) python3(>= 3.12~) python3-numpy(>= 1:1.25.0) Fast array facility to the Python language (Python 3) python3-numpy-abi9 本虚包由这些包填实:python3-numpy ...
代码语言:javascript 代码运行次数:0 运行 importpandasaspdimportnumpyasnp from rdkitimportrdBase,Chem from rdkit.ChemimportAllChem,Draw,PandasTools,Descriptors from rdkit.Chem.DrawimportIPythonConsole from rdkit.ChemimportBRICSprint(rdBase.rdkitVersion)...
RDKit version: 2023.9.4 OS: [e.g. Ubuntu 20.04] Python version (likely not relevant): 3.11.5 Are you using conda? Yes - miniconda If you are using conda, which channel did you install the rdkit from? conda-forge Thanks for the detailed bug report@fioruggiu ...
RDKit version: 202309.3 / master / all of them basically, that code is from 2011 OS: [e.g. Ubuntu 20.04] Debian unstable Python version (if relevant): n/a Are you using conda? no If you are using conda, which channel did you install the rdkit from? n/a ...
Python version (if relevant): 3.12.5 Are you using conda? No If you are using conda, which channel did you install the rdkit from? If you are not using conda: how did you install the RDKit? pip install rdkit Additional context I have checked that matplotlib can plot 'hERG IC50 (μ...
("force re-install") url = url_base + file_name python_version = "{0}.{1}.{2}".format(*sys.version_info) logger.info("python version: {}".format(python_version)) if os.path.isdir(conda_path): logger.warning("remove current miniconda") shutil.rmtree(conda_path) elif os.path.is...
作为一个摸python才两个月不到,创建过anaconda虚拟环境,但是没有切换虚拟环境python版本的小白。我就查其他大佬的攻略进行学习,三个小时内走了好多弯路最终还是成功了。 现在来发一个大致的流程吧: 打开anaconda prompt,输入conda --version,检查自己的conda版本(一开始报错是说我conda版本不是最新的,让我更新,所以先...