Pakket: postgresql-17-rdkit (202503.1-2 en anderen)

[ Bron: rdkit  ]

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.

Andere aan postgresql-17-rdkit gerelateerde pakketten

• dep: libc6 (>= 2.14) [amd64]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

  dep: libc6 (>= 2.17) [arm64, ppc64el]

  dep: libc6 (>= 2.27) [riscv64]

  dep: libc6 (>= 2.38) [sparc64]

  dep: libc6 (>= 2.4) [m68k, mips64el, ppc64]

  dep: libc6 (>= 2.41) [loong64]

• dep: libc6.1 (>= 2.1.3) [alpha]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

• dep: libgcc-s1 (>= 3.0) [niet alpha, m68k, riscv64, sparc64]

  GCC support bibliotheek

  dep: libgcc-s1 (>= 3.4) [alpha, riscv64, sparc64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support bibliotheek

• dep: librdkit1t64 (>= 202309.3) [sparc64]

  Collection of cheminformatics and machine-learning software (shared libraries)

  dep: librdkit1t64 (>= 202409.2) [m68k, ppc64]

  dep: librdkit1t64 (>= 202503.1) [niet m68k, ppc64, sparc64]

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ Library v3

• dep: postgresql-17

  The World's Most Advanced Open Source Relational Database

postgresql-17-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	202503.1-2	242,4 kB	667,0 kB	[overzicht]
amd64	202503.1-2	244,9 kB	590,0 kB	[overzicht]
arm64	202503.1-2	237,2 kB	598,0 kB	[overzicht]
loong64 (unofficial port)	202503.1-2	241,8 kB	597,0 kB	[overzicht]
m68k (unofficial port)	202409.2-2	231,7 kB	548,0 kB	[overzicht]
mips64el	202503.1-2	238,2 kB	627,0 kB	[overzicht]
ppc64 (unofficial port)	202409.2-2	244,4 kB	717,0 kB	[overzicht]
ppc64el	202503.1-2	248,1 kB	662,0 kB	[overzicht]
riscv64	202503.1-2	243,6 kB	546,0 kB	[overzicht]
sparc64 (unofficial port)	202309.3-6	193,4 kB	1.224,0 kB	[overzicht]