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[ Kaynak: rdkit  ]

Paket: postgresql-14-rdkit (202109.2-1build1)

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.

postgresql-14-rdkit ile İlgili Diğer Paketler

  • bağımlılıklar
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  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
    dep: libc6 (>= 2.17) [arm64, ppc64el]
    dep: libc6 (>= 2.4) [armhf]
  • dep: libgcc-s1 (>= 3.0) [armhf değil]
    GCC support library
    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: librdkit1
    Collection of cheminformatics and machine-learning software (shared libraries)
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • dep: postgresql-14
    The World's Most Advanced Open Source Relational Database

postgresql-14-rdkit indir

Tüm mevcut mimariler için indir
Mimari Paket Boyutu Kurulu Boyut Dosyalar
amd64 286,6 kB836 kB [dosya listesi]
arm64 278,6 kB820 kB [dosya listesi]
armhf 274,5 kB775 kB [dosya listesi]
ppc64el 294,5 kB952 kB [dosya listesi]