Raw Package Information

Package: postgresql-14-rdkit
Source: rdkit
Version: 202303.3-3.pgdg22.04+1
Architecture: amd64
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 903
Depends: libc6 (>= 2.14), libgcc-s1 (>= 3.0), librdkit1 (>= 202303.3), libstdc++6 (>= 5.2), postgresql-14, postgresql-14-jit-llvm (>= 14)
Homepage: http://www.rdkit.org
Priority: optional
Section: database
Filename: pool/main/r/rdkit/postgresql-14-rdkit_202303.3-3.pgdg22.04+1_amd64.deb
Size: 404996
SHA256: f5a2d01c170d2b85328be1f927ef7341a779c65549f0ac6e6c95047c5a4fafdb
SHA1: 82d70ea6e79c56755c7b9929d59b9ffbccb90bdb
MD5sum: 09324a9f5186c66f7db68da96f0c38c8
Description: 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.