软件包：python3-rdkit（202409.4-1 以及其他的）

[ 源代码： 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.

其他与 python3-rdkit 有关的软件包

• 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) [除 alpha, hppa, sparc64]

  Boost.Python NumPy extensions

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

  本虚包由这些包填实： libboost-numpy1.83.0

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

  本虚包由这些包填实： libboost-numpy1.83.0

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

  Boost.Python Library

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

  软件包暂时不可用

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

  Boost.Python Library

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

  本虚包由这些包填实： libboost-python1.83.0

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

  本虚包由这些包填实： libboost-python1.83.0

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

  本虚包由这些包填实： 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) [除 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]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： 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 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6.1-udeb

• dep: libcairo2 (>= 1.4.10) [除 hppa]

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.0) [hppa]

  2D coordinate generation for chemical compounds

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

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

  FreeType 2 font engine, shared library files

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

  GCC 支持库

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC 支持库

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC 支持库

• 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]

  软件包暂时不可用

• 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, riscv64, s390x]

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

• dep: libstdc++6 (>= 13.1) [m68k]

  GNU 标准 C++ 库，第3版

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

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

• dep: python3

  交互式高级面向对象语言（默认 python3 版本）

  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]

  用于 Python 语言的快速数组运算库（Python 3）

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

• dep: python3-numpy-abi9

  本虚包由这些包填实： 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)

下载 python3-rdkit

下载可用于所有硬件架构的

硬件架构	版本	软件包大小	安装后大小	文件
alpha （非官方移植版）	202309.3-4	4,105.1 kB	28,954.0 kB	[文件列表]
amd64	202409.4-1	4,532.0 kB	27,772.0 kB	[文件列表]
arm64	202409.4-1	4,212.5 kB	28,919.0 kB	[文件列表]
hppa （非官方移植版）	202009.5-2	3,843.8 kB	24,156.0 kB	[文件列表]
m68k （非官方移植版）	202409.2-2	4,153.6 kB	24,555.0 kB	[文件列表]
mips64el	202409.4-1	4,111.6 kB	31,307.0 kB	[文件列表]
ppc64 （非官方移植版）	202409.2-2	4,170.0 kB	32,025.0 kB	[文件列表]
ppc64el	202409.4-1	4,354.0 kB	31,476.0 kB	[文件列表]
riscv64	202409.2-3	4,303.4 kB	24,095.0 kB	[文件列表]
s390x	202409.2-2	4,185.1 kB	26,078.0 kB	[文件列表]
sparc64 （非官方移植版）	202309.3-6	3,957.3 kB	67,971.0 kB	[文件列表]