Package: librdkit1 Source: rdkit Version: 202303.3-3.pgdg22.04+1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 18916 Depends: libboost-iostreams1.74.0 (>= 1.74.0), libboost-python1.74.0 (>= 1.74.0), libboost-serialization1.74.0 (>= 1.74.0), libc6 (>= 2.34), libcairo2 (>= 1.4.10), libcoordgen3 (>= 3.0.0), libfreetype6 (>= 2.2.1), libgcc-s1 (>= 3.4), libmaeparser1 (>= 1.2.4), libpython3.10 (>= 3.10.0), libstdc++6 (>= 12) Homepage: http://www.rdkit.org Priority: optional Section: libs Filename: pool/main/r/rdkit/librdkit1_202303.3-3.pgdg22.04+1_amd64.deb Size: 4343636 SHA256: cc4aa25125ca9b36f24ca5b5e6174782b7a557a76a10d8b5dd59645674fa023c SHA1: 49f909ed9e6d187a72feaefe74b73796cebc41c7 MD5sum: cd761ac022e67e3573129fd42bd23735 Description: Collection of cheminformatics and machine-learning software (shared libraries) 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 shared libraries.