Package: python3-rdkit Source: rdkit Version: 202303.3-3.pgdg22.04+1 Architecture: amd64 Maintainer: Debichem Team Installed-Size: 32394 Depends: fonts-freefont-ttf, rdkit-data, python3 (<< 3.11), python3 (>= 3.10~), python3-numpy (>= 1:1.20.0), python3-numpy-abi9, python3:any, 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), libgcc-s1 (>= 3.0), libpython3.10 (>= 3.10.0), librdkit1 (>= 202303.3), libstdc++6 (>= 11) Suggests: rdkit-doc Provides: python3.10-rdkit Homepage: http://www.rdkit.org Priority: optional Section: python Filename: pool/main/r/rdkit/python3-rdkit_202303.3-3.pgdg22.04+1_amd64.deb Size: 4399256 SHA256: 125279f7363856b98dfb9ba17bc45883979bd4f5472ba7245dfa7aa397a74a04 SHA1: 3839147c45b748cb10279beb33431ab877fc50f0 MD5sum: 91cfc51b9e860540923c9963cd3cf5e1 Description: Collection of cheminformatics and machine-learning software 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.