Ubuntu
rdkit package

rdkit 202309.3-3build2 source package in Ubuntu

Changelog

rdkit (202309.3-3build2) noble; urgency=medium

  * No-change rebuild for CVE-2024-3094

 -- William Grant <email address hidden>  Mon, 01 Apr 2024 15:54:19 +1100

Upload details

Uploaded by:
William Grant
Uploaded to:
Noble
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Oracular release universe science
Noble release universe science

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File Size SHA-256 Checksum
rdkit_202309.3.orig.tar.xz 59.0 MiB 59f424979d8f2773337ab99605dea4ab4cadbd6c7fd4598fe263d6c19de7a14c
rdkit_202309.3-3build2.debian.tar.xz 24.4 KiB cfd14994d2c5077677198d06b71192beb42a9b3939a7487c77a974b2de46c281
rdkit_202309.3-3build2.dsc 2.9 KiB 1ca72ef71ff43ccc8af4087c0e9bd89b6f077a92ef363d056acf80653f61f27c

View changes file

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-16-rdkit: 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.

postgresql-16-rdkit-dbgsym: debug symbols for postgresql-16-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.