python-rdkit binary package in Ubuntu Precise i386
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 descriptors
* Fragmentation using RECAP rules
* 2D coordinate generation and depiction
* 3D coordinate generation using geometry embedding
* UFF forcefield
* Calculation of (R/S) stereochemistry codes
* Pharmacophore searching
* Calculation of shape similarity
* Atom pairs and topological torsions fingerprints
* Feature maps and feature-maps vectors
* Machine-learning algorithms
* Gasteiger-Marsili partial charge calculation
.
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary
format.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2011-12-03 11:03:52 UTC | Published | Ubuntu Precise i386 | release | universe | python | Optional | 201106+dfsg-1build1 | ||
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2011-12-03 11:06:03 UTC | Superseded | Ubuntu Precise i386 | release | universe | python | Optional | 201106+dfsg-1 | ||
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