Paket: python3-rdkit (202409.4-1 ve diğerleri)

[ Kaynak: 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.

python3-rdkit ile İlgili Diğer Paketler

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

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

  Boost.Iostreams Library

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

  Boost.Python NumPy extensions

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

  sanal paketi sağlayan libboost-numpy1.83.0

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

  sanal paketi sağlayan libboost-numpy1.83.0

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

  Boost.Python Library

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

  Paket mevcut değil

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

  Boost.Python Library

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

  sanal paketi sağlayan libboost-python1.83.0

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

  sanal paketi sağlayan libboost-python1.83.0

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

  sanal paketi sağlayan libboost-regex1.83.0

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

  serialization library for C++

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

  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]

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

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

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

• dep: libc6.1 (>= 2.34) [alpha]

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6.1-udeb

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

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D coordinate generation for chemical compounds

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

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

  FreeType 2 font engine, shared library files

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

  GCC support library

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support library

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

  International Chemical Identifier (InChI) algorithm (library)

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

  parser for Schrödinger Maestro files

  dep: libmaeparser1 (>= 1.3.1) [sparc64]

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

  Shared Python runtime library (version 3.12)

• dep: libpython3.9 (>= 3.9.1) [hppa]

  Paket mevcut değil

• dep: librdkit1 [hppa]

  Collection of cheminformatics and machine-learning software (shared libraries)

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

  Collection of cheminformatics and machine-learning software (shared libraries)

  dep: librdkit1t64 (>= 202409.2) [m68k, ppc64, s390x]

  dep: librdkit1t64 (>= 202409.4) [amd64, arm64, mips64el, ppc64el, riscv64]

• dep: libstdc++6 (>= 13.1) [m68k]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 14) [hppa, m68k değil]

  dep: libstdc++6 (>= 9) [hppa]

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  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]

  dep: python3 (>= 3.13~) [amd64, arm64, mips64el, ppc64el, riscv64]

  dep: python3 (>= 3.9~) [hppa]

• dep: python3-numpy (>= 1:1.16.0~rc1) [hppa]

  Python library for numerical computations (Python 3)

  dep: python3-numpy (>= 1:1.25.0) [hppa değil]

• dep: python3-numpy-abi9

  sanal paketi sağlayan python3-numpy

• dep: rdkit-data

  Collection of cheminformatics and machine-learning software (data files)

• sug: rdkit-doc

  Collection of cheminformatics and machine-learning software (documentation)

python3-rdkit indir

Tüm mevcut mimariler için indir

Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
alpha (resmi olmayan port)	202309.3-4	4.105,1 kB	28.954,0 kB	[dosya listesi]
amd64	202409.4-1	4.532,0 kB	27.772,0 kB	[dosya listesi]
arm64	202409.4-1	4.212,5 kB	28.919,0 kB	[dosya listesi]
hppa (resmi olmayan port)	202009.5-2	3.843,8 kB	24.156,0 kB	[dosya listesi]
m68k (resmi olmayan port)	202409.2-2	4.153,6 kB	24.555,0 kB	[dosya listesi]
mips64el	202409.4-1	4.111,6 kB	31.307,0 kB	[dosya listesi]
ppc64 (resmi olmayan port)	202409.2-2	4.170,0 kB	32.025,0 kB	[dosya listesi]
ppc64el	202409.4-1	4.354,0 kB	31.476,0 kB	[dosya listesi]
riscv64	202409.4-1	4.444,3 kB	24.943,0 kB	[dosya listesi]
s390x	202409.2-2	4.185,1 kB	26.078,0 kB	[dosya listesi]
sparc64 (resmi olmayan port)	202309.3-6	3.957,3 kB	67.971,0 kB	[dosya listesi]