套件：python3-rdkit（202009.4-1）

[ 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-py39

  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 (>= 2.29)

  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: libcoordgen1 (>= 1.4.2)

  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 (>= 1.2.4)

  parser for Schrödinger Maestro files

• dep: libpython3.9 (>= 3.9.0~b4)

  Shared Python runtime library (version 3.9)

• dep: librdkit1

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

• dep: libstdc++6 (>= 9)

  GNU Standard C++ Library v3

• dep: python3

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

  dep: python3 (<< 3.10)

  dep: python3 (>= 3.9~)

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

  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	3，617。6 kB	22，496。0 kB	[檔案列表]
arm64	3，503。0 kB	22，386。0 kB	[檔案列表]
armel	3，202。5 kB	19，710。0 kB	[檔案列表]
armhf	3，262。0 kB	17，442。0 kB	[檔案列表]
i386	3，731。5 kB	21，776。0 kB	[檔案列表]
mips64el	3，169。4 kB	24，588。0 kB	[檔案列表]
mipsel	3，161。1 kB	22，851。0 kB	[檔案列表]
ppc64el	3，656。4 kB	26，724。0 kB	[檔案列表]
s390x	3，358。5 kB	22，214。0 kB	[檔案列表]