Ubuntu
rdkit package

rdkit 202309.2-1maysync1 source package in Ubuntu

Changelog

rdkit (202309.2-1maysync1) noble; urgency=medium

  * d/t/control: skip tests in s390x. They are failing due to endianess
    issues. This was blocking postgresql-15 removal after the postgresql-16
    transition.

 -- Athos Ribeiro <email address hidden>  Sat, 25 Nov 2023 11:05:58 -0300

Upload details

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

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File Size SHA-256 Checksum
rdkit_202309.2.orig.tar.xz 58.9 MiB cd03a46c6b7c3e8d1b0abf2361d8e53f7a6c7433f46eae1761482f3b630e5922
rdkit_202309.2-1maysync1.debian.tar.xz 31.0 KiB 2fdfcd3a7390fdec7543269ef823ffed8dae079c9b72f8a46182fd3125c45b67
rdkit_202309.2-1maysync1.dsc 2.9 KiB 758d9a6852462d3c35e9f0358fdf609b1a0c8bb5ecdf8229862d4c6f4c6bc439

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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.