alla flaggor
bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ Källkod: rdkit  ]

Paket: python3-rdkit (202209.3-1)

Länkar för python3-rdkit

Screenshot

Debianresurser:

Hämta källkodspaketet rdkit:

Ansvariga:

Externa resurser:

Liknande paket:

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.

Andra paket besläktade med python3-rdkit

  • beror
  • rekommenderar
  • föreslår
  • enhances

Hämta python3-rdkit

Hämtningar för alla tillgängliga arkitekturer
Arkitektur Paketstorlek Installerad storlek Filer
armel 3.399,1 kbyte22.354,0 kbyte [filförteckning]