Ubuntu
rdkit package

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 Pocket 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

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.