Package: postgresql-14-rdkit Source: rdkit Version: 202303.3-3.pgdg22.04+1 Architecture: amd64 Maintainer: Debichem Team 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.