套件：python3-rdkit（202209.3-1）

[ 原始碼： 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.

其他與 python3-rdkit 有關的套件

• dep: fonts-freefont-ttf

  Freefont Serif, Sans and Mono Truetype fonts

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

  Boost.Python Library

• dep: libboost-python1.74.0-py311

  本虛擬套件由這些套件填實： libboost-python1.74.0

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

  serialization library for C++

• dep: libc6 (>= 2.32) [s390x]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

  dep: libc6 (>= 2.34) [除 s390x]

• dep: libcairo2 (>= 1.4.10)

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.1)

  2D coordinate generation for chemical compounds

• dep: libgcc-s1 (>= 3.0) [除 armel, armhf, i386, mipsel]

  GCC 支援函式庫

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [i386, mipsel]

• dep: libmaeparser1 (>= 1.3.0)

  parser for Schrödinger Maestro files

• dep: libpython3.11 (>= 3.11.0)

  Shared Python runtime library (version 3.11)

• dep: librdkit1 (>= 202209.3)

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

• dep: libstdc++6 (>= 11)

  GNU Standard C++ Library v3

• dep: python3

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

  dep: python3 (<< 3.12)

  dep: python3 (>= 3.11~)

• dep: python3-numpy (>= 1:1.22.0)

  Fast array facility to the Python 3 language

• dep: python3-numpy-abi9

  本虛擬套件由這些套件填實： 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)

下載 python3-rdkit

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
amd64	4，243。4 kB	31，521。0 kB	[檔案列表]
arm64	3，990。5 kB	32，379。0 kB	[檔案列表]
armel	3，399。1 kB	22，354。0 kB	[檔案列表]
armhf	3，788。5 kB	27，428。0 kB	[檔案列表]
i386	4，313。5 kB	30，796。0 kB	[檔案列表]
mips64el	3，682。1 kB	34，967。0 kB	[檔案列表]
mipsel	3，364。4 kB	25，773。0 kB	[檔案列表]
ppc64el	4，176。3 kB	35，391。0 kB	[檔案列表]
s390x	3，891。4 kB	31，140。0 kB	[檔案列表]