How To Install simsearch on Debian 11

One-liner install command

For those in a hurry, here's a one-line installation command:

sudo apt-get update && sudo apt -y install python-chemfp

But if you are interested in the detailed steps with descriptions, the following information is for you.

What is simsearch and what are the ways to install it?

Before beginning this tutorial, you will need access to a server or computer running Debian 11. This guide was written specifically with a server running Debian 11 in mind, although it should also work on older, supported versions of the operating system.

Also, make sure you are running a regular, non-root user with sudo privileges configured on your server. When you have an account available, log in as your non-root user to begin.

There are several ways to install simsearch on Debian 11. You can use (links are clickable):

In the following sections, we will describe each method in detail. You can choose one of them or refer to the recommended one.

Install simsearch using apt-get

First, update apt database with apt-get using the following command.

sudo apt-get update

After updating apt-get database, You can install simsearch using apt by running the following command:

sudo apt -y install python-chemfp

Install simsearch using apt

Because simsearch is available in Debian 11’s default repositories, it is possible to install it from these repositories using the apt packaging system.

To begin, update apt database with apt using the following command.

sudo apt update

After updating apt database, You can install simsearch using apt by running the following command:

sudo apt -y install python-chemfp

Install simsearch 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 11. Update apt database with aptitude using the following command.

sudo aptitude update

After updating aptitude database, You can install simsearch by running the following command:

sudo aptitude -y install python-chemfp

How to upgrade (update) a single package simsearch using apt-get?

First, you will need to update packages index. Run update command as usual:

sudo apt-get update

Next, to upgrade only the simsearch, e.g. single package, you should use the following format with the apt-get command/apt command:

sudo apt-get --only-upgrade install python-chemfp

Note that this command will not install any new packages! If you wish to install the package if it doesn't exist you may leave out --only-upgrade part.

sudo apt-get install python-chemfp

How To Uninstall simsearch from Debian 11

To uninstall only the simsearch package you can execute the following command:

sudo apt-get remove python-chemfp

Uninstall simsearch and all its dependencies

To uninstall simsearch and its dependencies that are no longer needed by Debian 11, you can use the command below:

sudo apt-get -y autoremove python-chemfp

Remove simsearch with all configurations and data

To remove simsearch configuration and data from your system you can run the following purge command:

sudo apt-get -y purge python-chemfp

Remove simsearch completely (configurations, data and all of its dependencies)

And lastly, you can run the next command to remove absolutely everything related to simsearch package, e.g.: configurations, data and all of its dependencies. Just use this command:

sudo apt-get -y autoremove --purge python-chemfp

Extra info and code examples

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

Conclusion

You now have a full guide on how to install simsearch using apt, apt-get and aptitude tools. Also, we showed how to update as a single package and different ways to uninstall the simsearch from Debian 11.

See also: