Package: python3-rdkit (202309.3-5)

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Homepage [www.rdkit.org]

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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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dep: libgcc-s1 (>= 3.4) [riscv64]

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dep: libgcc-s1 (>= 4.2) [i386]
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Download python3-rdkit

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	4,502.1 kB	31,121.0 kB	[list of files]
arm64	4,236.1 kB	32,335.0 kB	[list of files]
armel	3,652.9 kB	22,784.0 kB	[list of files]
armhf	3,757.2 kB	20,252.0 kB	[list of files]
i386	4,310.5 kB	25,218.0 kB	[list of files]
mips64el	3,863.8 kB	34,494.0 kB	[list of files]
ppc64el	4,362.4 kB	34,957.0 kB	[list of files]
riscv64	4,463.9 kB	28,693.0 kB	[list of files]
s390x	4,349.6 kB	30,619.0 kB	[list of files]