Package: librdkit-dev Source: rdkit Version: 202303.3-3.pgdg22.04+1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 2226 Depends: librdkit1 (= 202303.3-3.pgdg22.04+1) Homepage: http://www.rdkit.org Priority: optional Section: libdevel Filename: pool/main/r/rdkit/librdkit-dev_202303.3-3.pgdg22.04+1_amd64.deb Size: 398728 SHA256: e049616ce91d3880fbcb2f333ce57e2450c33dc7655b999fe189ea7cb2e38f7c SHA1: 387b2dbc913ef656ab7323288169e1d7b6e44994 MD5sum: 468c37c2a85ddedfeac63a714ba0061c Description: Collection of cheminformatics and machine-learning software (development files) 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 header files.