Ubuntu
rdkit package

rdkit 201909.1-2ubuntu3 source package in Ubuntu

Changelog

rdkit (201909.1-2ubuntu3) focal; urgency=medium

  * Fix all of boost detections + ignore a couple of test cases.

 -- Dimitri John Ledkov <email address hidden>  Tue, 25 Feb 2020 00:18:59 +0000

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Uploaded by:
Dimitri John Ledkov
Uploaded to:
Focal
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

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rdkit_201909.1.orig.tar.xz 50.1 MiB 815941464d563ef51b9acdf3ada4ba075a604c0b4a0ed4b3a74b969d41d97a44
rdkit_201909.1-2ubuntu3.debian.tar.xz 103.3 KiB c1ea2a25152a759a1106ba32b2884c72b214f098bfb8b70367b415af17f6dc85
rdkit_201909.1-2ubuntu3.dsc 2.8 KiB cbd7482b70bfeb8aac77be6d80f884288f5f5171e2c6a52c5643a04d35922993

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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-12-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-12-rdkit-dbgsym: debug symbols for postgresql-12-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.