Package: postgresql-11-rdkit Source: rdkit Version: 202303.3-3.pgdg22.04+1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 895 Depends: libc6 (>= 2.14), libgcc-s1 (>= 3.0), librdkit1 (>= 202303.3), libstdc++6 (>= 5.2), postgresql-11, postgresql-11-jit-llvm (>= 14) Homepage: http://www.rdkit.org Priority: optional Section: database Filename: pool/main/r/rdkit/postgresql-11-rdkit_202303.3-3.pgdg22.04+1_amd64.deb Size: 403072 SHA256: 02c446337836e9d5e33ca326f289a321290ab1685b779809661075f690e41584 SHA1: 30baf1114a4cffb888bfe9a91e3aebed8b1f3317 MD5sum: e8f17c135f51ddc3f3e8947cc14fdd6c 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.