How To Install librdkit-dev on Ubuntu
Posted on April 1, 2023 (Last modified on May 20, 2023 )
3 minutes • 448 words
Introduction
In this tutorial we learn how to install librdkit-dev on Ubuntu.
What is librdkit-dev
librdkit-dev is:
RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:
- Chemical reaction handling and transforms
- Substructure searching with SMARTS
- Canonical SMILES
- Molecule-molecule alignment
- Large number of molecular descriptors, including topological, compositional, EState, SlogP/SMR, VSA and Feature-map vectors
- Fragmentation using RECAP rules
- 2D coordinate generation and depiction, including constrained depiction
- 3D coordinate generation using geometry embedding
- UFF and MMFF94 forcefields
- Chirality support, including calculation of (R/S) stereochemistry codes
- 2D pharmacophore searching
- Fingerprinting, including Daylight-like, atom pairs, topological torsions, Morgan algorithm and MACCS keys
- Calculation of shape similarity
- Multi-molecule maximum common substructure
- Machine-learning via clustering and information theory algorithms
- Gasteiger-Marsili partial charge calculation
File formats RDKit supports include MDL Mol, PDB, SDF, TDT, SMILES and RDKit binary format.
This package contains the header files.
There are three methods to install librdkit-dev on Ubuntu. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install librdkit-dev Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install librdkit-dev using apt-get by running the following command:
sudo apt-get -y install librdkit-dev
Install librdkit-dev Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install librdkit-dev using apt by running the following command:
sudo apt -y install librdkit-dev
Install librdkit-dev 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 librdkit-dev using aptitude by running the following command:
sudo aptitude -y install librdkit-dev
How To Uninstall librdkit-dev on Ubuntu
To uninstall only the librdkit-dev package we can use the following command:
sudo apt-get remove librdkit-dev
Uninstall librdkit-dev And Its Dependencies
To uninstall librdkit-dev and its dependencies that are no longer needed by Ubuntu, we can use the command below:
sudo apt-get -y autoremove librdkit-dev
Remove librdkit-dev Configurations and Data
To remove librdkit-dev configuration and data from Ubuntu we can use the following command:
sudo apt-get -y purge librdkit-dev
Remove librdkit-dev configuration, data, and all of its dependencies
We can use the following command to remove librdkit-dev configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge librdkit-dev
Dependencies
librdkit-dev have the following dependencies:
References
Summary
In this tutorial we learn how to install librdkit-dev package on Ubuntu using different package management tools: apt, apt-get and aptitude.