Пакет: python3-rdkit (202009.4-1)

[ Източник: 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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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	3 617,6 кБ	22 496,0 кБ	[списък на файловете]
arm64	3 503,0 кБ	22 386,0 кБ	[списък на файловете]
armel	3 202,5 кБ	19 710,0 кБ	[списък на файловете]
armhf	3 262,0 кБ	17 442,0 кБ	[списък на файловете]
i386	3 731,5 кБ	21 776,0 кБ	[списък на файловете]
mips64el	3 169,4 кБ	24 588,0 кБ	[списък на файловете]
mipsel	3 161,1 кБ	22 851,0 кБ	[списък на файловете]
ppc64el	3 656,4 кБ	26 724,0 кБ	[списък на файловете]
s390x	3 358,5 кБ	22 214,0 кБ	[списък на файловете]