How To Install librdkit1 on Debian 9
Introduction
In this tutorial we learn how to install librdkit1
on Debian 9.
What is librdkit1
librdkit1 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 alogrithm 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 shared libraries.
There are three methods to install librdkit1
on Debian 9. We can use apt-get
, apt
and aptitude
. In the following sections we will describe each method. You can choose one of them.
Install librdkit1 Using apt-get
Update apt database with apt-get
using the following command.
sudo apt-get update
After updating apt database, We can install librdkit1
using apt-get
by running the following command:
sudo apt-get -y install librdkit1
Install librdkit1 Using apt
Update apt database with apt
using the following command.
sudo apt update
After updating apt database, We can install librdkit1
using apt
by running the following command:
sudo apt -y install librdkit1
Install librdkit1 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 Debian. Update apt database with aptitude
using the following command.
sudo aptitude update
After updating apt database, We can install librdkit1
using aptitude
by running the following command:
sudo aptitude -y install librdkit1
How To Uninstall librdkit1 on Debian 9
To uninstall only the librdkit1
package we can use the following command:
sudo apt-get remove librdkit1
Uninstall librdkit1 And Its Dependencies
To uninstall librdkit1
and its dependencies that are no longer needed by Debian 9, we can use the command below:
sudo apt-get -y autoremove librdkit1
Remove librdkit1 Configurations and Data
To remove librdkit1
configuration and data from Debian 9 we can use the following command:
sudo apt-get -y purge librdkit1
Remove librdkit1 configuration, data, and all of its dependencies
We can use the following command to remove librdkit1
configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge librdkit1
Dependencies
librdkit1 have the following dependencies:
- libboost-python1.62.0
- libboost-regex1.62.0
- libboost-serialization1.62.0
- libboost-system1.62.0
- libboost-thread1.62.0
- libc6
- libgcc1
References
Summary
In this tutorial we learn how to install librdkit1
package on Debian 9 using different package management tools: apt
, apt-get
and aptitude
.