How to Install and Uninstall python3-rdkit Package on Ubuntu 21.10 (Impish Indri)

Last updated: May 17,2024

1. Install "python3-rdkit" package

Please follow the steps below to install python3-rdkit on Ubuntu 21.10 (Impish Indri)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                python3-rdkit
            
                    
    
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2. Uninstall "python3-rdkit" package

Learn how to uninstall python3-rdkit on Ubuntu 21.10 (Impish Indri):


    
        
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                sudo apt remove
            
                        
                python3-rdkit
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the python3-rdkit package on Ubuntu 21.10 (Impish Indri)

Package: python3-rdkit
Architecture: amd64
Version: 202009.5-1
Priority: optional
Section: universe/python
Source: rdkit
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 22929
Provides: python3.9-rdkit
Depends: fonts-freefont-ttf, rdkit-data, python3 (<< 3.10), python3 (>= 3.9~), python3-numpy (>= 1:1.16.0~rc1), python3-numpy-abi9, python3:any, libboost-python1.74.0 (>= 1.74.0), libboost-python1.74.0-py39, libboost-serialization1.74.0 (>= 1.74.0), libc6 (>= 2.29), libcoordgen1 (>= 1.4.2), libgcc-s1 (>= 3.0), libmaeparser1 (>= 1.2.4), libpython3.9 (>= 3.9.1), librdkit1, libstdc++6 (>= 9)
Suggests: rdkit-doc
Filename: pool/universe/r/rdkit/python3-rdkit_202009.5-1_amd64.deb
Size: 3675656
MD5sum: a541ac3682ca8bdb4680693e881acdd4
SHA1: b93112fb6b23f59ead587ccc14a58856eac2175f
SHA256: 0eebe4cf4ecdab7bece7d3b607df0130cb572c210e82a0e7f203c83d7b97aaca
SHA512: 65d988abe8a8c22e65ccb04c95455dd31129c2d684a5e15cd6ac83ce17806e9ebb8b38f6b0e0cf8a678e55dc59fbb987c7cd65e5fba524354816c120cae169cb
Homepage: http://www.rdkit.org
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 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.
Description-md5: a547d3804fe7cf12ca309130bea8f375
Python-Version: 3.9