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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 (>= 7.0.50~),
flex,
libboost-dev,
libboost-python-dev,
libboost-regex-dev,
libboost-system-dev,
libboost-thread-dev,
libsqlite3-dev,
python-dev,
python-imaging,
python-numpy,
python-pandas,
python-support
Standards-Version: 3.9.5
Homepage: http://www.rdkit.org
Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/rdkit/
Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/rdkit/
Package: python-rdkit
Section: python
Architecture: any
Depends: fonts-freefont-ttf,
python-numpy,
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 descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, 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. Features Include:
.
* Chemical reaction handling and transforms
* Substructure searching with SMARTS
* Canonical SMILES
* Molecule-molecule alignment
* Large number of descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary
format.
.
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. Features Include:
.
* Chemical reaction handling and transforms
* Substructure searching with SMARTS
* Canonical SMILES
* Molecule-molecule alignment
* Large number of descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary
format.
.
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 descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, 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 descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary
format.
.
This package contains the header files.
|
