postgresql-12-rdkit binary package in Ubuntu Focal s390x
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.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2020-03-24 07:48:43 UTC | Published | Ubuntu Focal s390x | release | universe | database | Optional | 201909.1-2ubuntu5 | ||
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Deleted | Ubuntu Focal s390x | proposed | universe | database | Optional | 201909.1-2ubuntu5 | |||
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2020-03-24 07:53:54 UTC | Superseded | Ubuntu Focal s390x | release | universe | database | Optional | 201909.1-2ubuntu4 | ||
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2020-03-25 12:10:11 UTC | Deleted | Ubuntu Focal s390x | proposed | universe | database | Optional | 201909.1-2ubuntu4 | ||
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2020-03-04 17:38:35 UTC | Superseded | Ubuntu Focal s390x | release | universe | database | Optional | 201909.1-2ubuntu3 | ||
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2020-03-05 18:10:10 UTC | Deleted | Ubuntu Focal s390x | proposed | universe | database | Optional | 201909.1-2ubuntu3 | ||
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2020-02-27 11:15:54 UTC | Superseded | Ubuntu Focal s390x | release | universe | database | Optional | 201909.1-2ubuntu1 | ||
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2020-02-28 12:10:13 UTC | Deleted | Ubuntu Focal s390x | proposed | universe | database | Optional | 201909.1-2ubuntu1 | ||
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