[ 源代码: rdkit ]
软件包:librdkit-dev(202409.2-2 以及其他的)
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.
其他与 librdkit-dev 有关的软件包
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- dep: librdkit1 (= 202009.5-2) [hppa]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: librdkit1t64 (= 202309.3-4) [alpha]
- Collection of cheminformatics and machine-learning software (shared libraries)
- dep: librdkit1t64 (= 202309.3-6) [sparc64]
- dep: librdkit1t64 (= 202409.2-2) [除 alpha, hppa, sparc64]
下载 librdkit-dev
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) | 202309.3-4 | 405.3 kB | 2,358.0 kB | [文件列表] |
amd64 | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
arm64 | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
armel | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
armhf | 202409.2-2 | 446.3 kB | 2,574.0 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 | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
m68k (非官方移植版) | 202409.2-2 | 441.5 kB | 2,538.0 kB | [文件列表] |
mips64el | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
ppc64 (非官方移植版) | 202409.2-2 | 441.5 kB | 2,538.0 kB | [文件列表] |
ppc64el | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
riscv64 | 202409.2-2 | 446.3 kB | 2,574.0 kB | [文件列表] |
s390x | 202409.2-2 | 441.5 kB | 2,538.0 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) | 202309.3-6 | 401.3 kB | 2,330.0 kB | [文件列表] |
x32 (非官方移植版) | 201212-1 | 157.1 kB | 896.0 kB | [文件列表] |