Pakket: librdkit1t64 (202309.3-6) [debports]

[ Bron:  ]

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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• dep: libboost-serialization1.83.0 (>= 1.83.0)

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• dep: libboost-system1.83.0 (>= 1.83.0)

  Operating system (e.g. diagnostics support) library

• dep: libc6 (>= 2.38)

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• dep: libcairo2 (>= 1.4.10)

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• dep: libcoordgen3 (>= 3.0.2)

  2D coordinate generation for chemical compounds

• dep: libfreetype6 (>= 2.2.1)

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• dep: libgcc-s1 (>= 3.4)

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• dep: libpython3.12t64 (>= 3.12.1)

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• dep: libstdc++6 (>= 14)

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librdkit1t64 downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
sparc64 (unofficial port)	4.127,9 kB	64.288,0 kB	[overzicht]