Paketti: postgresql-17-rdkit (202309.3-7 ja muut)

[ Source: 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.

Muut pakettiin postgresql-17-rdkit liittyvät paketit

• dep: libc6 (>= 2.38)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

• dep: libgcc-s1 (>= 3.0) [ei armel, armhf, m68k, riscv64, sparc64]

  GCC:n apukirjasto

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

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC:n apukirjasto

• dep: librdkit1t64 (>= 202309.3)

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

• dep: libstdc++6 (>= 13.1)

  GNU standardi C++ -kirjasto, versio 3

• dep: postgresql-17

  The World's Most Advanced Open Source Relational Database

Imuroi postgresql-17-rdkit

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Versio	Paketin koko	Koko asennettuna	Tiedostot
amd64	202309.3-7	480.9 kt	1,127.0 kt	[tiedostoluettelo]
arm64	202309.3-7	471.0 kt	1,135.0 kt	[tiedostoluettelo]
armel	202309.3-7	460.9 kt	1,103.0 kt	[tiedostoluettelo]
armhf	202309.3-7	461.3 kt	1,032.0 kt	[tiedostoluettelo]
i386	202309.3-7	494.2 kt	1,158.0 kt	[tiedostoluettelo]
m68k (epävirallinen siirros)	202309.3-6	204.0 kt	466.0 kt	[tiedostoluettelo]
mips64el	202309.3-7	469.5 kt	1,158.0 kt	[tiedostoluettelo]
ppc64 (epävirallinen siirros)	202309.3-7	491.1 kt	1,311.0 kt	[tiedostoluettelo]
ppc64el	202309.3-7	484.7 kt	1,219.0 kt	[tiedostoluettelo]
riscv64	202309.3-7	208.5 kt	447.0 kt	[tiedostoluettelo]
s390x	202309.3-7	519.5 kt	1,213.0 kt	[tiedostoluettelo]
sparc64 (epävirallinen siirros)	202309.3-6	193.4 kt	1,224.0 kt	[tiedostoluettelo]