UbuntuUpdates.org

Package "python3-rdkit"

This package belongs to a PPA: Postgresql

Name: python3-rdkit

Description:

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.

Latest version: 202209.1-1.pgdg22.04+1
Release: jammy-pgdg
Level: base
Repository: main
Head package: rdkit
Homepage: http://www.rdkit.org

Links


Download "python3-rdkit"


Other versions of "python3-rdkit" in Jammy-pgdg

Repository Area Version
base universe 202203.2-2build1

Changelog

Version: 202209.1-1.pgdg22.04+1 2022-11-13 15:09:15 UTC
This repository doesn't support changelogs.

Version: 202203.2-3.pgdg22.04+1 2022-11-01 21:08:24 UTC
This repository doesn't support changelogs.

Version: 202203.2-2.pgdg22.04+1 2022-10-07 10:08:05 UTC
This repository doesn't support changelogs.

Version: 202203.2-1.pgdg22.04+1 2022-05-24 19:08:41 UTC
This repository doesn't support changelogs.



About   -   Send Feedback to @ubuntu_updates