[ aramo ]
[ Bron: rdkit ]
Pakket: postgresql-14-rdkit (202109.2-1build1)
Verwijzigingen voor postgresql-14-rdkit
Trisquel bronnen:
Het bronpakket rdkit downloaden:
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
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-14-rdkit gerelateerde pakketten
|
|
|
-
- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
Ook een virtueel pakket geboden door: libc6-udeb
- dep: libc6 (>= 2.17) [arm64, ppc64el]
- dep: libc6 (>= 2.4) [armhf]
-
- dep: libgcc-s1 (>= 3.0) [niet armhf]
- GCC support library
- dep: libgcc-s1 (>= 3.5) [armhf]
-
- dep: librdkit1
- Collection of cheminformatics and machine-learning software (shared libraries)
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
-
- dep: postgresql-14
- The World's Most Advanced Open Source Relational Database