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[ Source: rdkit  ]

Package: postgresql-11-rdkit (201809.1+dfsg-7)

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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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Download postgresql-11-rdkit

Download for all available architectures
Architecture Package Size Installed Size Files
alpha (unofficial port) 146.4 kB427.0 kB [list of files]
amd64 393.0 kB947.0 kB [list of files]
arm64 384.4 kB940.0 kB [list of files]
armel 378.1 kB912.0 kB [list of files]
armhf 378.0 kB861.0 kB [list of files]
hppa (unofficial port) 148.4 kB414.0 kB [list of files]
i386 407.8 kB982.0 kB [list of files]
mips 384.8 kB984.0 kB [list of files]
mips64el 382.8 kB980.0 kB [list of files]
mipsel 385.5 kB980.0 kB [list of files]
ppc64 (unofficial port) 403.8 kB1,104.0 kB [list of files]
ppc64el 395.0 kB1,012.0 kB [list of files]
riscv64 (unofficial port) 138.1 kB338.0 kB [list of files]
s390x 404.6 kB1,010.0 kB [list of files]