rdkit 201503-3 source package in Ubuntu
Changelog
rdkit (201503-3) unstable; urgency=medium
[ Daniel Leidert ]
* debian/compat: Raised to level 9.
* debian/control (Build-Depends): Switched to dh-python (closes: #786180).
(Standards-Version): Bumped to 3.9.6.
(Depends): Dropped python-numpy and let dh_numpy handle this.
* debian/rules: Added override for dh_python2 and call dh_numpy.
* debian/watch: Updated after project moved to Github.
* debian/patches/641788_fix_syntaxwarning.patch: Added.
- Fix a syntax issue in sping/PDF/pdfutils.py (closes: #641788).
* debian/patches/series: Added.
-- Debichem Team <email address hidden> Sat, 22 Aug 2015 15:25:01 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Xenial | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| rdkit_201503-3.dsc | 2.4 KiB | 907b42ed4b9cc5ae19e05e15f3690ffde06a42141aead98d0bfa5d1588666783 |
| rdkit_201503.orig.tar.gz | 23.7 MiB | 48da4cb234c892893b89001aeb365038a2ab5d308fd893eb2834ef2cab6b3074 |
| rdkit_201503-3.debian.tar.xz | 7.9 KiB | 78f6fa060101a383af20003f187107a993ccc06c8425ddc49a6e0540a4e1180f |
Available diffs
- diff from 201503-2build1 (in Ubuntu) to 201503-3 (pending)
No changes file available.
Binary packages built by this source
- librdkit-dev: 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 alogrithm 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.
- librdkit1: 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 alogrithm 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.
- librdkit1-dbgsym: debug symbols for package librdkit1
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 alogrithm 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.
- python-rdkit: No summary available for python-rdkit in ubuntu yakkety.
No description available for python-rdkit in ubuntu yakkety.
- rdkit-data: No summary available for rdkit-data in ubuntu yakkety.
No description available for rdkit-data in ubuntu yakkety.
- rdkit-doc: 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.
