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[ Source: rdkit  ]

Package: postgresql-12-rdkit (201909.1-2ubuntu5)

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-12-rdkit

  • depends
  • recommends
  • suggests
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    also a virtual package provided by libc6-udeb
    dep: libc6 (>= 2.4) [armhf]
  • dep: libgcc-s1 (>= 3.0) [amd64]
    GCC support library
    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: librdkit1
    Collection of cheminformatics and machine-learning software (shared libraries)
  • dep: libstdc++6 (>= 9)
    GNU Standard C++ Library v3
  • dep: postgresql-12
    object-relational SQL database, version 12 server

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Architecture Package Size Installed Size Files
amd64 376.1 kB1071 kB [list of files]
armhf 360.4 kB976 kB [list of files]