Paket: postgresql-11-rdkit (201809.1+dfsg-6)

Links für postgresql-11-rdkit

Debian-Ressourcen:

Quellcode-Paket rdkit herunterladen:

Betreuer:

Debichem Team (QS-Seite, E-Mail-Archiv)
Michael Banck (QS-Seite)

Externe Ressourcen:

Homepage [www.rdkit.org]

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.

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dep: libc6 (>= 2.14) [amd64]

GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

dep: libc6 (>= 2.17) [arm64]

dep: libc6 (>= 2.4) [armhf, i386]
dep: libgcc1 (>= 1:3.0) [nicht armhf]

GCC Support-Bibliothek

dep: libgcc1 (>= 1:3.5) [armhf]
dep: librdkit1

Collection of cheminformatics and machine-learning software (shared libraries)
dep: libstdc++6 (>= 5.2)

GNU-Implementierung der Standard-C++-Bibliothek (Version 3)
dep: postgresql-11

Objektrelationale SQL-Datenbank, Version 11, Server

postgresql-11-rdkit herunterladen

Download für alle verfügbaren Architekturen
Architektur	Paketgröße	Größe (installiert)	Dateien
amd64	392,7 kB	951,0 kB	[Liste der Dateien]
arm64	383,6 kB	940,0 kB	[Liste der Dateien]
armhf	377,7 kB	861,0 kB	[Liste der Dateien]
i386	406,8 kB	982,0 kB	[Liste der Dateien]