Source: rdkit Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: bison, cmake, debhelper (>> 9), dh-python, doxygen, flex, imagemagick, latexmk, libboost-dev, libboost-python-dev, libboost-regex-dev, libboost-system-dev, libboost-thread-dev, libschroedinger-coordgenlibs-dev, libschroedinger-maeparser-dev, librsvg2-bin, libsqlite3-dev, pandoc, postgresql-server-dev-all, python-dev, python-pil, python-numpy, python-pandas, python3-sphinx, python3-recommonmark, rapidjson-dev, texlive-fonts-recommended, texlive-generic-extra, texlive-latex-base, texlive-latex-extra, texlive-latex-recommended Standards-Version: 4.2.1 Vcs-Browser: https://salsa.debian.org/debichem-team/rdkit Vcs-Git: https://salsa.debian.org/debichem-team/rdkit.git Homepage: http://www.rdkit.org Package: python-rdkit Section: python Architecture: any Depends: fonts-freefont-ttf, rdkit-data, ${misc:Depends}, ${python:Depends}, ${shlibs:Depends} Suggests: rdkit-doc Provides: ${python:Provides} XB-Python-Version: ${python:Versions} 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. Package: rdkit-doc Section: doc Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Description: Collection of cheminformatics and machine-learning software (documentation) RDKit is a Python/C++ based cheminformatics and machine-learning software environment. . This package contains the documentation. Package: rdkit-data Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Description: Collection of cheminformatics and machine-learning software (data files) RDKit is a Python/C++ based cheminformatics and machine-learning software environment. . This package contains data files. Package: librdkit1 Section: libs Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends} 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. Package: librdkit-dev Section: libdevel Architecture: any Depends: librdkit1 (= ${binary:Version}), ${misc:Depends}, ${shlibs:Depends} 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. Package: postgresql-11-rdkit Architecture: any Section: database Depends: ${misc:Depends}, ${shlibs:Depends}, postgresql-11 Suggests: 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.