Package: python3-rdkit
Source: rdkit
Version: 202603.4-1
Architecture: amd64
Architecture-Variant: amd64v3
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 30026
Depends: fonts-freefont-ttf, rdkit-data, python3-numpy2-abi0 | python3-numpy-abi9, python3 (<< 3.15), python3 (>= 3.14~), python3:any, libboost-numpy1.90.0 (>= 1.90.0), libboost-numpy1.90.0-py314, libboost-python1.90.0 (>= 1.90.0), libboost-python1.90.0-py314, libboost-serialization1.90.0 (>= 1.90.0), libc6 (>= 2.34), libcairo2 (>= 1.4.10), libcoordgen3 (>= 3.0.2), libgcc-s1 (>= 3.0), librdkit1t64 (>= 202603.4), libstdc++6 (>= 14), python3-pil
Suggests: rdkit-doc
Section: python
Priority: optional
Homepage: http://www.rdkit.org
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.
