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Source: rdkit
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
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.
|
