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[ sid ]
[ Bron: rdkit ]
Pakket: postgresql-13-rdkit (202009.4-1)
Verwijzigingen voor postgresql-13-rdkit
Debian bronnen:
Het bronpakket rdkit downloaden:
Beheerders:
Externe bronnen:
- Homepage [www.rdkit.org]
Vergelijkbare pakketten:
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-13-rdkit gerelateerde pakketten
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- dep: libc6 (>= 2.4)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
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- dep: libgcc-s1 (>= 3.5)
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- dep: libstdc 6 (>= 5.2)
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