python3-rdkit binary package in Ubuntu Lunar amd64
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.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2023-02-03 21:59:21 UTC | Published | Ubuntu Lunar amd64 | release | universe | python | Optional | 202209.3-1 | ||
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Deleted | Ubuntu Lunar amd64 | proposed | universe | python | Optional | 202209.3-1 | |||
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2023-01-14 18:03:53 UTC | Superseded | Ubuntu Lunar amd64 | proposed | universe | python | Optional | 202209.1-1build1 | ||
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2023-02-03 22:09:47 UTC | Superseded | Ubuntu Lunar amd64 | release | universe | python | Optional | 202209.1-1 | ||
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2023-02-05 00:10:11 UTC | Deleted | Ubuntu Lunar amd64 | proposed | universe | python | Optional | 202209.1-1 | ||
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2022-12-22 02:59:49 UTC | Superseded | Ubuntu Lunar amd64 | release | universe | python | Optional | 202203.2-2build1 | ||
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