[ Quellcode: rdkit ]
Paket: librdkit1 (202009.4-1)
Links für librdkit1
Debian-Ressourcen:
Quellcode-Paket rdkit herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [www.rdkit.org]
Ähnliche Pakete:
Collection of cheminformatics and machine-learning software (shared libraries)
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 shared libraries.
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librdkit1 herunterladen
| Architektur | Paketgröße | Größe (installiert) | Dateien |
|---|---|---|---|
| armel | 2.881,0 kB | 13.425,0 kB | [Liste der Dateien] |