Package: postgresql-17-rdkit (202309.3-7 and others)

[ 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.

Other Packages Related to postgresql-17-rdkit

• dep: libc6 (>= 2.38)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 3.0) [not armel, armhf, m68k, riscv64, sparc64]

  GCC support library

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

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: librdkit1t64 (>= 202309.3)

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

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ Library v3

• dep: postgresql-17

  The World's Most Advanced Open Source Relational Database

Download postgresql-17-rdkit

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
amd64	202309.3-7	480.9 kB	1,127.0 kB	[list of files]
arm64	202309.3-7	471.0 kB	1,135.0 kB	[list of files]
armel	202309.3-7	460.9 kB	1,103.0 kB	[list of files]
armhf	202309.3-7	461.3 kB	1,032.0 kB	[list of files]
i386	202309.3-7	494.2 kB	1,158.0 kB	[list of files]
m68k (unofficial port)	202309.3-6	204.0 kB	466.0 kB	[list of files]
mips64el	202309.3-7	469.5 kB	1,158.0 kB	[list of files]
ppc64 (unofficial port)	202309.3-7	491.1 kB	1,311.0 kB	[list of files]
ppc64el	202309.3-7	484.7 kB	1,219.0 kB	[list of files]
riscv64	202309.3-7	208.5 kB	447.0 kB	[list of files]
s390x	202309.3-7	519.5 kB	1,213.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-6	193.4 kB	1,224.0 kB	[list of files]