Paket: postgresql-15-rdkit (202209.3-1)

[ Källkod: 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.

Andra paket besläktade med postgresql-15-rdkit

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• dep: libgcc-s1 (>= 3.0) [ej armel, armhf]

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• dep: postgresql-15

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Hämta postgresql-15-rdkit

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	368,2 kbyte	847,0 kbyte	[filförteckning]
arm64	359,9 kbyte	875,0 kbyte	[filförteckning]
armel	357,4 kbyte	848,0 kbyte	[filförteckning]
armhf	358,7 kbyte	837,0 kbyte	[filförteckning]
i386	376,0 kbyte	862,0 kbyte	[filförteckning]
mips64el	358,4 kbyte	899,0 kbyte	[filförteckning]
mipsel	360,5 kbyte	905,0 kbyte	[filförteckning]
ppc64el	370,4 kbyte	961,0 kbyte	[filförteckning]
s390x	168,0 kbyte	402,0 kbyte	[filförteckning]