Package: python3-rdkit (202209.3-1)

[ Source: rdkit  ]

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.

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Download python3-rdkit

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	4,243.4 kB	31,521.0 kB	[list of files]
arm64	3,990.5 kB	32,379.0 kB	[list of files]
armel	3,399.1 kB	22,354.0 kB	[list of files]
armhf	3,788.5 kB	27,428.0 kB	[list of files]
i386	4,313.5 kB	30,796.0 kB	[list of files]
mips64el	3,682.1 kB	34,967.0 kB	[list of files]
mipsel	3,364.4 kB	25,773.0 kB	[list of files]
ppc64el	4,176.3 kB	35,391.0 kB	[list of files]
s390x	3,891.4 kB	31,140.0 kB	[list of files]