How to Install and Uninstall python-rdkit Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: November 23,2024

1. Install "python-rdkit" package

Please follow the steps below to install python-rdkit on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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                sudo apt update
            
                    
    
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                sudo apt install
            
                        
                python-rdkit
            
                    
    
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2. Uninstall "python-rdkit" package

This guide let you learn how to uninstall python-rdkit on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
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                sudo apt remove
            
                        
                python-rdkit
            
                    
    
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                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the python-rdkit package on Ubuntu 16.04 LTS (Xenial Xerus)

Package: python-rdkit
Priority: optional
Section: universe/python
Installed-Size: 33510
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Source: rdkit
Version: 201503-3
Provides: python2.7-rdkit
Depends: fonts-freefont-ttf, rdkit-data, python (<< 2.8), python (>= 2.7~), python-numpy (>= 1:1.8.0), python-numpy-abi9, python:any (>= 2.7.5-5~), libboost-python1.58.0, libboost-system1.58.0, libboost-thread1.58.0, libc6 (>= 2.14), libgcc1 (>= 1:4.1.1), libpython2.7 (>= 2.7), librdkit1, libstdc++6 (>= 5.2)
Suggests: rdkit-doc
Filename: pool/universe/r/rdkit/python-rdkit_201503-3_amd64.deb
Size: 3209362
MD5sum: 597a2976ef23a0322b6a01c6e0a12c1f
SHA1: 99f06b377f9cd7ebb67cb8ba5b798a6c1fc8c6fe
SHA256: 6d5508f3429ab83273078049b70959a15a0b5eaf61d0a40d0663f26b7ed82000
Description-en: Collection of cheminformatics and machine-learning software
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.
Description-md5: 3226b8a63868889379297fc20f02da2a
Homepage: http://www.rdkit.org
Python-Version: 2.7
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu