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[ 源代码: rdkit ]
软件包:postgresql-15-rdkit(202209.3-1)
Cheminformatics and machine-learning software (PostgreSQL Cartridge)
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 PostgreSQL extension.
其他与 postgresql-15-rdkit 有关的软件包
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- dep: libc6 (>= 2.14) [amd64]
- 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: libc6 (>= 2.17) [arm64, ppc64el]
- dep: libc6 (>= 2.4) [除 amd64, arm64, ppc64el]
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- dep: libgcc-s1 (>= 3.0) [除 armel, armhf]
- GCC 支持库
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: librdkit1 (>= 202209.3)
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 5.2)
- GNU 标准 C++ 库,第3版
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- dep: postgresql-15
- The World's Most Advanced Open Source Relational Database
下载 postgresql-15-rdkit
硬件架构 | 软件包大小 | 安装后大小 | 文件 |
---|---|---|---|
amd64 | 368.2 kB | 847.0 kB | [文件列表] |
arm64 | 359.9 kB | 875.0 kB | [文件列表] |
armel | 357.4 kB | 848.0 kB | [文件列表] |
armhf | 358.7 kB | 837.0 kB | [文件列表] |
i386 | 376.0 kB | 862.0 kB | [文件列表] |
mips64el | 358.4 kB | 899.0 kB | [文件列表] |
mipsel | 360.5 kB | 905.0 kB | [文件列表] |
ppc64el | 370.4 kB | 961.0 kB | [文件列表] |
s390x | 168.0 kB | 402.0 kB | [文件列表] |