How To Install python-chemfp on Ubuntu 18.04
Introduction
In this tutorial we learn how to install python-chemfp on Ubuntu 18.04.
What is python-chemfp
python-chemfp is:
Chem-fingerprints is a set of formats and related tools for the storage, exchange, and search of cheminformatics fingerprint data sets.
It translates fingerprints from the OpenBabel and RDKIT and cheminformatics packages (as well as the proprietary OEChem package) into the binary FPS format.
Besides Python modules, it provides the following tools:
- sdf2fps - Extract fingerprint data from SD tags
- ob2fps - Use OpenBabel to generate fingerprints from structures
- rdkit2fps - Use RDKit to generate fingerprints from structures
- oe2fps - Use OEChem/OEGraphSim to generate fingerprints from structures
- simsearch - Do threshold or k-nearest neighbor Tanimoto similarity searches between two FPS files
There are three methods to install python-chemfp on Ubuntu 18.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install python-chemfp Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install python-chemfp using apt-get by running the following command:
sudo apt-get -y install python-chemfp
Install python-chemfp Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install python-chemfp using apt by running the following command:
sudo apt -y install python-chemfp
Install python-chemfp Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install python-chemfp using aptitude by running the following command:
sudo aptitude -y install python-chemfp
How To Uninstall python-chemfp on Ubuntu 18.04
To uninstall only the python-chemfp package we can use the following command:
sudo apt-get remove python-chemfp
Uninstall python-chemfp And Its Dependencies
To uninstall python-chemfp and its dependencies that are no longer needed by Ubuntu 18.04, we can use the command below:
sudo apt-get -y autoremove python-chemfp
Remove python-chemfp Configurations and Data
To remove python-chemfp configuration and data from Ubuntu 18.04 we can use the following command:
sudo apt-get -y purge python-chemfp
Remove python-chemfp configuration, data, and all of its dependencies
We can use the following command to remove python-chemfp configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge python-chemfp
References
Summary
In this tutorial we learn how to install python-chemfp package on Ubuntu 18.04 using different package management tools: apt, apt-get and aptitude.
