套件：librdkit1（202209.3-1）

[ 原始碼： rdkit  ]

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

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.

This package contains the shared libraries.

標籤: 角色: 共用函式庫

其他與 librdkit1 有關的套件

• dep: libboost-iostreams1.74.0 (>= 1.74.0)

  Boost.Iostreams Library

• 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 (>= 2.34)

  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: libcairo2 (>= 1.4.10)

  Cairo 2D vector graphics library

• dep: libcoordgen3 (>= 3.0.1)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.0) [arm64, s390x]

  GCC 支援函式庫

  dep: libgcc-s1 (>= 3.4) [amd64, mips64el]

  dep: libgcc-s1 (>= 3.4.4) [ppc64el]

  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: libstdc++6 (>= 12)

  GNU Standard C++ Library v3

下載 librdkit1

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	4，191。7 kB	18，559。0 kB	[檔案列表]
arm64	3，647。0 kB	18，975。0 kB	[檔案列表]
armel	3，528。9 kB	17，770。0 kB	[檔案列表]
armhf	3，551。0 kB	14，250。0 kB	[檔案列表]
i386	4，359。6 kB	18，566。0 kB	[檔案列表]
mips64el	3，477。6 kB	22，592。0 kB	[檔案列表]
mipsel	3，486。0 kB	21，287。0 kB	[檔案列表]
ppc64el	4，125。5 kB	23，327。0 kB	[檔案列表]
s390x	3，701。0 kB	18，627。0 kB	[檔案列表]