套件：librdkit1（202009.4-1）

[ 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-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: libfreetype6 (>= 2.2.1)

  FreeType 2 font engine, shared library files

• dep: libgcc-s1 (>= 3.0) [arm64, ppc64el, s390x]

  GCC 支援函式庫

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

  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: libstdc++6 (>= 10.2) [armel]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 9) [除 armel]

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	3，445。3 kB	15，739。0 kB	[檔案列表]
arm64	2，999。8 kB	14，565。0 kB	[檔案列表]
armel	2，881。0 kB	13，425。0 kB	[檔案列表]
armhf	2，924。8 kB	10，577。0 kB	[檔案列表]
i386	3，561。3 kB	15，541。0 kB	[檔案列表]
mips64el	2，850。8 kB	17，469。0 kB	[檔案列表]
mipsel	2，857。4 kB	16，210。0 kB	[檔案列表]
ppc64el	3，399。9 kB	19，768。0 kB	[檔案列表]
s390x	3，049。8 kB	15，627。0 kB	[檔案列表]