Ubuntu
rdkit package

rdkit 201909.1-2ubuntu5 source package in Ubuntu

Changelog

rdkit (201909.1-2ubuntu5) focal; urgency=medium

  * No-change rebuild for icu soname change.

 -- Matthias Klose <email address hidden>  Thu, 05 Mar 2020 08:56:19 +0100

Upload details

Uploaded by:
Matthias Klose
Uploaded to:
Focal
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Focal release universe science

Downloads

File Size SHA-256 Checksum
rdkit_201909.1.orig.tar.xz 50.1 MiB 815941464d563ef51b9acdf3ada4ba075a604c0b4a0ed4b3a74b969d41d97a44
rdkit_201909.1-2ubuntu5.debian.tar.xz 103.3 KiB a868598221e6a32bd9a0ca28d03cfb39545f516dbe270992f8745f36796d76d4
rdkit_201909.1-2ubuntu5.dsc 2.9 KiB 98c686b7170b3e74533f014265c0ffe7ec84c5617a0478bc7ec7a69bd42b745e

View changes file

Binary packages built by this source

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

No description available for librdkit-dev in ubuntu groovy.

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: No summary available for postgresql-12-rdkit in ubuntu groovy.

No description available for postgresql-12-rdkit in ubuntu groovy.

postgresql-12-rdkit-dbgsym: debug symbols for postgresql-12-rdkit
python3-rdkit: No summary available for python3-rdkit in ubuntu groovy.

No description available for python3-rdkit in ubuntu groovy.

python3-rdkit-dbgsym: No summary available for python3-rdkit-dbgsym in ubuntu groovy.

No description available for python3-rdkit-dbgsym in ubuntu groovy.

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 groovy.

No description available for rdkit-doc in ubuntu groovy.