How To Install postgresql-14-rdkit on Ubuntu

Posted on April 1, 2023  (Last modified on May 20, 2023 )

3 minutes  • 452 words

Introduction

In this tutorial we learn how to install postgresql-14-rdkit on Ubuntu.

What is postgresql-14-rdkit

postgresql-14-rdkit 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 PostgreSQL extension.

There are three methods to install postgresql-14-rdkit 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 postgresql-14-rdkit Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install postgresql-14-rdkit using apt-get by running the following command:

sudo apt-get -y install postgresql-14-rdkit

Install postgresql-14-rdkit Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install postgresql-14-rdkit using apt by running the following command:

sudo apt -y install postgresql-14-rdkit

Install postgresql-14-rdkit 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 postgresql-14-rdkit using aptitude by running the following command:

sudo aptitude -y install postgresql-14-rdkit

How To Uninstall postgresql-14-rdkit on Ubuntu

To uninstall only the postgresql-14-rdkit package we can use the following command:

sudo apt-get remove postgresql-14-rdkit

Uninstall postgresql-14-rdkit And Its Dependencies

To uninstall postgresql-14-rdkit and its dependencies that are no longer needed by Ubuntu, we can use the command below:

sudo apt-get -y autoremove postgresql-14-rdkit

Remove postgresql-14-rdkit Configurations and Data

To remove postgresql-14-rdkit configuration and data from Ubuntu we can use the following command:

sudo apt-get -y purge postgresql-14-rdkit

Remove postgresql-14-rdkit configuration, data, and all of its dependencies

We can use the following command to remove postgresql-14-rdkit configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge postgresql-14-rdkit

Dependencies

postgresql-14-rdkit have the following dependencies:

• postgresql-14
• libc6
• libgcc-s1
• librdkit1
• libstdc++6

References

• postgresql-14-rdkit website

Summary

In this tutorial we learn how to install postgresql-14-rdkit package on Ubuntu using different package management tools: apt, apt-get and aptitude.