Ubuntu
rdkit package

rdkit 202109.2-1build1 source package in Ubuntu

Changelog

rdkit (202109.2-1build1) jammy; urgency=medium

  * No-change rebuild with Python 3.10 as default version

 -- Graham Inggs <email address hidden>  Thu, 13 Jan 2022 20:26:25 +0000

Upload details

Uploaded by:
Graham Inggs
Uploaded to:
Jammy
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Jammy release universe science

Downloads

File Size SHA-256 Checksum
rdkit_202109.2.orig.tar.xz 57.9 MiB 89aec427e9c3afd5d64f6e62d92068650ae2f29087c1860071b0af3e1f91c3ce
rdkit_202109.2-1build1.debian.tar.xz 98.0 KiB 26d2c07d9a59a2b1f4422712936c454ad65032b3de8646e1607c1e4d510bdfde
rdkit_202109.2-1build1.dsc 2.8 KiB 857c9048598807e77928f238e49a98c2e2e216f5398fb2a9070fad3aec5a3e82

View changes file

Binary packages built by this source

librdkit-dev: No summary available for librdkit-dev in ubuntu kinetic.

No description available for librdkit-dev in ubuntu kinetic.

librdkit1: No summary available for librdkit1 in ubuntu kinetic.

No description available for librdkit1 in ubuntu kinetic.

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: No summary available for postgresql-14-rdkit-dbgsym in ubuntu kinetic.

No description available for postgresql-14-rdkit-dbgsym in ubuntu kinetic.

python3-rdkit: No summary available for python3-rdkit in ubuntu kinetic.

No description available for python3-rdkit in ubuntu kinetic.

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: No summary available for rdkit-doc in ubuntu kinetic.

No description available for rdkit-doc in ubuntu kinetic.