Ubuntu
rdkit package

rdkit 202109.2-1 source package in Ubuntu

Changelog

rdkit (202109.2-1) unstable; urgency=medium

  * New upstream release.
    + Includes updated PostgreSQL regression outputs (Closes: #1000579).
  * debian/patches/postgres_compile_fixes.patch: Refreshed. 
  * debian/patches/postgres_Makefile_fixes.patch: Add RDK_TOOLKIT_VERSION
    definition, hardcoded to current release for now.
  * debian/rules (DH_AUTO_CONFIGURE_OPTS): Added -DRDK_INSTALL_COMIC_FONTS=OFF
    (Closes: #999767).
  * debian/control.in,debian/control (Build-Depends): Added libcairo-dev.
  * debian/rules (DH_AUTO_CONFIGURE_OPTS): Added -DRDK_BUILD_CAIRO_SUPPORT=ON.

 -- Michael Banck <email address hidden>  Sun, 28 Nov 2021 09:45:28 +0100

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

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File Size SHA-256 Checksum
rdkit_202109.2-1.dsc 2.8 KiB b978761c73fda48acc31ada6fcb2e35ba6ae6fade2ffcd6adca1f5f01b35524e
rdkit_202109.2.orig.tar.xz 57.9 MiB 89aec427e9c3afd5d64f6e62d92068650ae2f29087c1860071b0af3e1f91c3ce
rdkit_202109.2-1.debian.tar.xz 97.9 KiB aaf54ba80393feca2a0fe67bf0a8b713963f8bdc5ac9aa87ee3601c01379494a

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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-14-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-14-rdkit-dbgsym: debug symbols for postgresql-14-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.