The installation and configuration steps of the Open Babel class library in Python
The installation and configuration steps of the Open Babel class library in Python
Open Babel is a chemical toolbox with an open source code for scientific research for chemical informatics and computing chemistry.It provides a series of functions and tools for molecular modeling, chemical computing, chemical database search.Using the Open Babel class library in Python can easily process and analyze chemical data.
The following is the steps to install and configure the Open Babel class library in Python:
1. Download and install Open Babel:
First, visit the latest version of the Open Babel installation file and install it according to the operating system type.
2. Install the necessary dependencies:
Before installing Open Babel, you need to ensure that the system has installed some necessary dependencies.These dependent libraries include CMAKE, G ++, libxml2-dev, libcairo2-dev, etc.Use package management tools (such as APT, YUM, etc.) to install these dependent libraries.
3. Install Python binding:
After installing Open Babel, you need to install its Python binding to call the Open Babel class library in Python.Perform the following commands to install python binding:
pip install pybel
4. Verify installation:
After the installation is completed, verify whether the Open Babel class library is installed correctly.Execute the following code in the Python interactive environment:
python
import pybel
If there is no error, it means that the Open Babel class library has been successfully installed and can be used in Python.
After the configuration is completed, you can start using the Open Babel class library for chemical data processing and analysis.The following is a simple example code, which shows how to use the Open Babel class library to convert a molecular representation of a Smiles into molecular formula:
python
import pybel
# Definition Smiles representation
smiles = "CCO"
# Create mol object
mol = pybel.readstring("smi", smiles)
# 式
formula = mol.formula
Print ("molecular formula:", formula)
In this example, we first define a SMILES that contains molecular structures.Then, use the `pybel.readString` function to convert Smiles to the MOL object.Finally, use the `mol.Formula` property to obtain molecular formula and print it out.
The above is the steps to install and configure the Open Babel class library in Python, and use the example code.Through these steps, you can easily use the Open Babel class library in Python for processing and analysis of chemical data.
