Package: python3-rdkit (202309.3-3 and others)

[ 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	Version	Package Size	Installed Size	Files
alpha (unofficial port)	202309.3-2	4,303.8 kB	33,944.0 kB	[list of files]
amd64	202309.3-3+b1	4,444.7 kB	30,900.0 kB	[list of files]
arm64	202309.3-3+b1	4,192.6 kB	31,937.0 kB	[list of files]
armel	202309.3-3+b1	3,620.7 kB	22,612.0 kB	[list of files]
armhf	202309.3-3+b1	3,713.5 kB	20,068.0 kB	[list of files]
hppa (unofficial port)	202009.5-2	3,843.8 kB	24,156.0 kB	[list of files]
i386	202309.3-3+b1	4,266.2 kB	24,926.0 kB	[list of files]
m68k (unofficial port)	202309.3-3	4,124.1 kB	24,065.0 kB	[list of files]
mips64el	202309.3-3+b1	3,831.3 kB	34,301.0 kB	[list of files]
ppc64 (unofficial port)	202309.3-2	4,292.4 kB	36,228.0 kB	[list of files]
ppc64el	202309.3-3+b1	4,340.2 kB	34,820.0 kB	[list of files]
riscv64	202309.3-3+b1	4,441.5 kB	28,811.0 kB	[list of files]
s390x	202309.3-3+b1	4,294.9 kB	30,430.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-3	4,042.7 kB	65,911.0 kB	[list of files]