软件包：librdkit-dev（202309.3-3 以及其他的）

librdkit-dev 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 (development files)

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 header files.

标签: 软件开发: 函数库, 角色: 开发用函数库

其他与 librdkit-dev 有关的软件包

依赖

推荐

建议

增强

dep: librdkit1 (= 202009.5-2) [hppa]

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

dep: librdkit1 (= 202309.3-2) [alpha, ppc64]

dep: librdkit1 (= 202309.3-3) [m68k, sparc64]

dep: librdkit1 (= 202309.3-3+b1) [除 alpha, hppa, m68k, ppc64, sparc64]

下载 librdkit-dev

下载可用于所有硬件架构的
硬件架构	版本	软件包大小	安装后大小	文件
alpha （非官方移植版）	202309.3-2	399.8 kB	2,299.0 kB	[文件列表]
amd64	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
arm64	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
armel	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
armhf	202309.3-3+b1	405.5 kB	2,359.0 kB	[文件列表]
hppa （非官方移植版）	202009.5-2	339.1 kB	2,039.0 kB	[文件列表]
i386	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
m68k （非官方移植版）	202309.3-3	400.3 kB	2,323.0 kB	[文件列表]
mips64el	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
ppc64 （非官方移植版）	202309.3-2	394.9 kB	2,265.0 kB	[文件列表]
ppc64el	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
riscv64	202309.3-3+b1	405.4 kB	2,359.0 kB	[文件列表]
s390x	202309.3-3+b1	400.5 kB	2,324.0 kB	[文件列表]
sh4 （非官方移植版）	201212-1	156.4 kB	896.0 kB	[文件列表]
sparc64 （非官方移植版）	202309.3-3	400.3 kB	2,323.0 kB	[文件列表]
x32 （非官方移植版）	201212-1	157.1 kB	896.0 kB	[文件列表]