rdkit 202303.3-1 source package in Ubuntu
Changelog
rdkit (202303.3-1) unstable; urgency=medium * Team upload. * New upstream release. - Builds with GCC-13. (Closes: #1037837) - Builds with LTO enabled. (Closes: #1015650) * debian/rules (override_dh_install): work around files going to a versioned /usr/lib/python3.XX/site-packages directory, instead of the desired /usr/lib/python3/dist-packages. * debian/rules (override_dh_auto_clean): Docs/Book/Cookbook.rst is shipped in the current upstream tarball, so don't remove it in the clean target. * debian/control, control.in: - rdkit-doc: add Depends on libjs-jquery, libjs-underscore. (Closes: #990653) - Add Build-Depends on python3-myst-parser. - Update B-Ds on transitional packages, libfreetype6-dev -> libfreetype-dev and libcairo-dev -> libcairo2-dev. - Bump Standards-Version to 4.6.2 and remove unused fields. * debian/upstream/metadata: Add Repository, Bug-Database URLs. * debian/rules: Remove obsolete --parallel option. * Rebase patches and update lintian overrides. -- Nicholas Breen <email address hidden> Sun, 03 Sep 2023 09:06:22 -0700
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 | |
---|---|---|---|---|
Mantic | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
rdkit_202303.3-1.dsc | 2.8 KiB | 707d24ae767c04c3cdefb2c6ed477ddcc272f0021990d82065e263ea9aa7982a |
rdkit_202303.3.orig.tar.xz | 59.3 MiB | cf23c81b65c478784b8f43fcc3ce4f45aa2cb79b542d610c4b487333a1f1acfe |
rdkit_202303.3-1.debian.tar.xz | 99.1 KiB | c4e5c2affe304b966d206baf4acef1bb8b774c68667d7392af1efebe91fcfbee |
Available diffs
- diff from 202209.3-1 to 202303.3-1 (1001.8 KiB)
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 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.
- 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 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.
- librdkit1-dbgsym: debug symbols for librdkit1
- postgresql-15-rdkit: No summary available for postgresql-15-rdkit in ubuntu noble.
No description available for postgresql-15-rdkit in ubuntu noble.
- postgresql-15-rdkit-dbgsym: debug symbols for postgresql-15-rdkit
- python3-rdkit: 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.
- python3-rdkit-dbgsym: debug symbols for python3-rdkit
- rdkit-data: 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.
- 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.