[ bullseye ]
[ sid ]
[ 原始碼: rdkit ]
套件:postgresql-13-rdkit(202009.4-1)
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.
其他與 postgresql-13-rdkit 有關的套件
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- dep: libc6 (>= 2.14) [amd64]
- 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 (>= 2.17) [arm64, ppc64el]
- dep: libc6 (>= 2.4) [除 amd64, arm64, ppc64el]
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- dep: libgcc-s1 (>= 3.0) [除 armel, armhf]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- dep: postgresql-13
- The World's Most Advanced Open Source Relational Database
下載 postgresql-13-rdkit
硬體架構 | 套件大小 | 安裝後大小 | 檔案 |
---|---|---|---|
amd64 | 341。9 kB | 823。0 kB | [檔案列表] |
arm64 | 333。3 kB | 809。0 kB | [檔案列表] |
armel | 328。3 kB | 801。0 kB | [檔案列表] |
armhf | 329。5 kB | 743。0 kB | [檔案列表] |
i386 | 348。7 kB | 833。0 kB | [檔案列表] |
mips64el | 331。8 kB | 838。0 kB | [檔案列表] |
mipsel | 333。3 kB | 834。0 kB | [檔案列表] |
ppc64el | 345。4 kB | 932。0 kB | [檔案列表] |
s390x | 354。4 kB | 861。0 kB | [檔案列表] |