Package: librdkit-dev (201212-1) [debports]
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External Resources:
- Homepage [www.rdkit.org]
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Collection of cheminformatics and machine-learning software (development files)
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.
This package contains the header files.
Download librdkit-dev
| Architecture | Package Size | Installed Size | Files |
|---|---|---|---|
| sh4 (unofficial port) | 156.4 kB | 896.0 kB | [list of files] |