软件包：python3-rdkit（202009.4-1）

python3-rdkit 的相关链接

Debian 的资源：

下载源码包 rdkit：

维护小组：

Debichem Team (QA 页面, 邮件存档)
Michael Banck (QA 页面)

外部的资源：

主页 [www.rdkit.org]

相似软件包：

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.

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增强

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Boost.Python Library
dep: libboost-python1.74.0-py39

本虚包由这些包填实： libboost-python1.74.0
dep: libboost-serialization1.74.0 (>= 1.74.0)

serialization library for C++
dep: libc6 (>= 2.29)

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: libcoordgen1 (>= 1.4.2)

2D coordinate generation for chemical compounds
dep: libgcc-s1 (>= 3.0) [除 armel, armhf, i386, mipsel]

GCC 支持库

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 标准 C++ 库，第3版
dep: python3

交互式高级面向对象语言（默认 python3 版本）

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	软件包大小	安装后大小	文件
amd64	3,617.6 kB	22,496.0 kB	[文件列表]
arm64	3,503.0 kB	22,386.0 kB	[文件列表]
armel	3,202.5 kB	19,710.0 kB	[文件列表]
armhf	3,262.0 kB	17,442.0 kB	[文件列表]
i386	3,731.5 kB	21,776.0 kB	[文件列表]
mips64el	3,169.4 kB	24,588.0 kB	[文件列表]
mipsel	3,161.1 kB	22,851.0 kB	[文件列表]
ppc64el	3,656.4 kB	26,724.0 kB	[文件列表]
s390x	3,358.5 kB	22,214.0 kB	[文件列表]