[ trixie ]
[ sid ]
[ 原始碼: rdkit ]
套件:postgresql-16-rdkit(202309.3-4 以及其他的)
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.
其他與 postgresql-16-rdkit 有關的套件
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- dep: libc6 (>= 2.38) [除 alpha, ppc64]
- 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: libc6 (>= 2.4) [ppc64]
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- dep: libc6.1 (>= 2.1.3) [alpha]
- 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: libc6.1-udeb
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- dep: libgcc-s1 (>= 3.0) [除 alpha, armel, armhf, m68k, riscv64, sparc64]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC 支援函式庫
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- dep: librdkit1 (>= 202309.3) [alpha, ppc64]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: librdkit1t64 (>= 202309.3) [除 alpha, ppc64]
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 13.1)
- GNU Standard C++ Library v3
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- dep: postgresql-16
- The World's Most Advanced Open Source Relational Database
下載 postgresql-16-rdkit
硬體架構 | 版本 | 套件大小 | 安裝後大小 | 檔案 |
---|---|---|---|---|
alpha (非官方移植版) | 202309.3-2 | 206。8 kB | 576。0 kB | [檔案列表] |
amd64 | 202309.3-4 | 480。0 kB | 1,126。0 kB | [檔案列表] |
arm64 | 202309.3-4 | 469。9 kB | 1,135。0 kB | [檔案列表] |
armel | 202309.3-4 | 459。8 kB | 1,103。0 kB | [檔案列表] |
armhf | 202309.3-4 | 460。1 kB | 1,032。0 kB | [檔案列表] |
i386 | 202309.3-4 | 493。2 kB | 1,159。0 kB | [檔案列表] |
m68k (非官方移植版) | 202309.3-4 | 206。1 kB | 474。0 kB | [檔案列表] |
mips64el | 202309.3-4 | 468。8 kB | 1,159。0 kB | [檔案列表] |
ppc64 (非官方移植版) | 202309.3-2 | 491。3 kB | 1,310。0 kB | [檔案列表] |
ppc64el | 202309.3-4 | 484。2 kB | 1,218。0 kB | [檔案列表] |
riscv64 | 202309.3-4 | 208。4 kB | 451。0 kB | [檔案列表] |
s390x | 202309.3-4 | 518。7 kB | 1,213。0 kB | [檔案列表] |
sparc64 (非官方移植版) | 202309.3-4 | 195。3 kB | 1,224。0 kB | [檔案列表] |