Pakket: python3-rdkit (202409.4-1 en anderen)

[ Bron: rdkit  ]

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.

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python3-rdkit downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	202309.3-4	4.105,1 kB	28.954,0 kB	[overzicht]
amd64	202409.4-1	4.532,0 kB	27.772,0 kB	[overzicht]
arm64	202409.4-1	4.212,5 kB	28.919,0 kB	[overzicht]
hppa (unofficial port)	202009.5-2	3.843,8 kB	24.156,0 kB	[overzicht]
m68k (unofficial port)	202409.2-2	4.153,6 kB	24.555,0 kB	[overzicht]
mips64el	202409.4-1	4.111,6 kB	31.307,0 kB	[overzicht]
ppc64 (unofficial port)	202409.2-2	4.170,0 kB	32.025,0 kB	[overzicht]
ppc64el	202409.4-1	4.354,0 kB	31.476,0 kB	[overzicht]
riscv64	202409.4-1	4.444,3 kB	24.943,0 kB	[overzicht]
s390x	202409.2-2	4.185,1 kB	26.078,0 kB	[overzicht]
sparc64 (unofficial port)	202309.3-6	3.957,3 kB	67.971,0 kB	[overzicht]