Skip to content
Sections
>> Trisquel >> Packages >> etiona >> libs >> librdkit1
etiona  ] [  nabia  ] [  aramo  ]
[ Source: rdkit  ]

Пакунок: librdkit1 (201603.5+dfsg-1ubuntu1)

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 alogrithm 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.

Інші пакунки пов'язані з librdkit1

  • depends
  • recommends
  • suggests

Завантажити librdkit1

Завантаження для всіх доступних архітектур
Архітектура Розмір пакунка Розмір після встановлення Файли
amd64 1,965.9 kB8449 kB [список файлів]
i386 2,049.7 kB8513 kB [список файлів]