[ Source: rdkit ]
Package: python3-rdkit (202009.4-1)
Links for python3-rdkit
Debian Resources:
Download Source Package rdkit:
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External Resources:
- Homepage [www.rdkit.org]
Similar packages:
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.
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Download python3-rdkit
| Architecture | Package Size | Installed Size | Files |
|---|---|---|---|
| armel | 3,202.5 kB | 19,710.0 kB | [list of files] |