alle opties
buster  ] [  sid  ]
[ Bron: rdkit  ]

Pakket: python-rdkit (201809.1+dfsg-6)

Verwijzigingen voor python-rdkit

Screenshot

Debian bronnen:

Het bronpakket rdkit downloaden:

Beheerders:

Externe bronnen:

Vergelijkbare pakketten:

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.

Andere aan python-rdkit gerelateerde pakketten

  • depends
  • recommends
  • suggests
  • enhances

python-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms
Platform Pakketgrootte Geïnstalleerde grootte Bestanden
armhf 2.595,7 kB13.392,0 kB [overzicht]