Linux command
rdkit 命令
文本
复制后可按需替换文件名、目录或参数。
常用示例
Import RDKit in Python
python -c "from rdkit import Chem"
Read molecule from SMILES
python -c "from rdkit import Chem; m = Chem.MolFromSmiles('CCO'); print(m)"
Calculate molecular weight
python -c "from rdkit.Chem import Descriptors; from rdkit import Chem; print(Descriptors.MolWt(Chem.MolFromSmiles('CCO')))"
说明
RDKit is an open-source cheminformatics library. It provides functionality for reading, writing, and manipulating chemical structures, calculating molecular descriptors, and performing substructure searches.
FAQ
What is the rdkit command used for?
RDKit is an open-source cheminformatics library. It provides functionality for reading, writing, and manipulating chemical structures, calculating molecular descriptors, and performing substructure searches.
How do I run a basic rdkit example?
Run `python -c "from rdkit import Chem"` in a terminal, then adjust file names, paths, flags, or remote targets for your system.
Where can I find more rdkit examples?
This page includes 3 examples for rdkit, plus related commands for nearby Linux tasks.