Paket: python3-rdkit (202409.4-1 och andra)

[ Källkod: 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.

Andra paket besläktade med python3-rdkit

• dep: fonts-freefont-ttf

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• dep: libboost-iostreams1.83.0 (>= 1.83.0) [sparc64]

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• dep: libboost-numpy1.83.0 (>= 1.83.0) [ej alpha, hppa, sparc64]

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• dep: libboost-numpy1.83.0-py312 [m68k, ppc64, s390x]

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• dep: libboost-numpy1.83.0-py313 [amd64, arm64, mips64el, ppc64el, riscv64]

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• dep: libboost-python1.74.0 (>= 1.74.0) [hppa]

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• dep: libboost-python1.74.0-py39 [hppa]

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• dep: libboost-python1.83.0 (>= 1.83.0) [ej hppa]

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• dep: libboost-python1.83.0-py312 [alpha, m68k, ppc64, s390x, sparc64]

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• dep: libboost-python1.83.0-py313 [amd64, arm64, mips64el, ppc64el, riscv64]

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• dep: libboost-regex1.83.0-icu72 [sparc64]

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• dep: libboost-serialization1.74.0 (>= 1.74.0) [hppa]

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• dep: libboost-serialization1.83.0 (>= 1.83.0) [ej hppa]

  serialization library for C++

• dep: libboost-system1.83.0 (>= 1.83.0) [sparc64]

  Operating system (e.g. diagnostics support) library

• dep: libc6 (>= 2.29) [hppa]

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  dep: libc6 (>= 2.32) [m68k, ppc64, s390x, sparc64]

  dep: libc6 (>= 2.34) [amd64, arm64, mips64el, ppc64el, riscv64]

• dep: libc6.1 (>= 2.34) [alpha]

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• dep: libcairo2 (>= 1.4.10) [ej hppa]

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• dep: libcoordgen3 (>= 3.0.0) [hppa]

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  dep: libcoordgen3 (>= 3.0.2) [ej hppa]

• dep: libfreetype6 (>= 2.2.1) [sparc64]

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• dep: libgcc-s1 (>= 3.0) [ej alpha, hppa, m68k, riscv64, sparc64]

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  dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

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• dep: libgcc-s4 (>= 4.1.1) [hppa]

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• dep: libinchi1.07 (>= 1.07.1+dfsg) [sparc64]

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• dep: libmaeparser1 (>= 1.2.4) [hppa]

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• dep: libpython3.12t64 (>= 3.12.1) [alpha, sparc64]

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• dep: libpython3.9 (>= 3.9.1) [hppa]

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• dep: librdkit1t64 (>= 202309.3) [alpha, sparc64]

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• dep: libstdc++6 (>= 13.1) [m68k]

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• dep: python3

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  dep: python3 (<< 3.10) [hppa]

  dep: python3 (<< 3.13) [alpha, m68k, ppc64, s390x, sparc64]

  dep: python3 (<< 3.14) [amd64, arm64, mips64el, ppc64el, riscv64]

  dep: python3 (>= 3.12~) [alpha, m68k, ppc64, s390x, sparc64]

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• dep: rdkit-data

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• sug: rdkit-doc

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Hämta python3-rdkit

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	202309.3-4	4.105,1 kbyte	28.954,0 kbyte	[filförteckning]
amd64	202409.4-1	4.532,0 kbyte	27.772,0 kbyte	[filförteckning]
arm64	202409.4-1	4.212,5 kbyte	28.919,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	202009.5-2	3.843,8 kbyte	24.156,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	202409.2-2	4.153,6 kbyte	24.555,0 kbyte	[filförteckning]
mips64el	202409.4-1	4.111,6 kbyte	31.307,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	202409.2-2	4.170,0 kbyte	32.025,0 kbyte	[filförteckning]
ppc64el	202409.4-1	4.354,0 kbyte	31.476,0 kbyte	[filförteckning]
riscv64	202409.4-1	4.444,3 kbyte	24.943,0 kbyte	[filförteckning]
s390x	202409.2-2	4.185,1 kbyte	26.078,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	202309.3-6	3.957,3 kbyte	67.971,0 kbyte	[filförteckning]