Ubuntu
rdkit package

rdkit 201903.1-2 source package in Ubuntu

Changelog

rdkit (201903.1-2) unstable; urgency=medium

  * Team upload.

  [ Daniel Leidert ]
  * Add CI support
  * Use salsa-ci.yml as CI config and fix gbp.conf
  * Trigger rebuild

  [ Andrius Merkys ]
  * Removing build-dependency on no longer existing texlive-generic-extra
    (Closes: #933210)

 -- Andrius Merkys <email address hidden>  Tue, 20 Aug 2019 01:11:38 -0400

Upload details

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

See full publishing history Publishing

Series Pocket Published Component Section

Downloads

File Size SHA-256 Checksum
rdkit_201903.1-2.dsc 2.8 KiB d66db46c5959120226239e9e3d49dd2e457146f12976619fa20467649d48cd61
rdkit_201903.1.orig.tar.xz 48.2 MiB 38e80b167e03f5a3e099b1675c007039fb4b2a3f403bfbf84fb89c543e16cef2
rdkit_201903.1-2.debian.tar.xz 88.6 KiB 1d638363e6839eae3a0e4fbb7dda6f840c43bcb2ab86a4c1e9cb774b6dab72d6

Available diffs

No changes file available.

Binary packages built by this source

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

No description available for librdkit-dev in ubuntu eoan.

librdkit1: No summary available for librdkit1 in ubuntu eoan.

No description available for librdkit1 in ubuntu eoan.

librdkit1-dbgsym: No summary available for librdkit1-dbgsym in ubuntu eoan.

No description available for librdkit1-dbgsym in ubuntu eoan.

postgresql-11-rdkit: No summary available for postgresql-11-rdkit in ubuntu eoan.

No description available for postgresql-11-rdkit in ubuntu eoan.

postgresql-11-rdkit-dbgsym: No summary available for postgresql-11-rdkit-dbgsym in ubuntu eoan.

No description available for postgresql-11-rdkit-dbgsym in ubuntu eoan.

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

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

rdkit-data: No summary available for rdkit-data in ubuntu eoan.

No description available for rdkit-data in ubuntu eoan.

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

No description available for rdkit-doc in ubuntu eoan.