Пакет: librdkit1 (202009.4-1)

[ Източник: rdkit  ]

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.

Етикети: Role: Shared Library

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	3 445,3 кБ	15 739,0 кБ	[списък на файловете]
arm64	2 999,8 кБ	14 565,0 кБ	[списък на файловете]
armel	2 881,0 кБ	13 425,0 кБ	[списък на файловете]
armhf	2 924,8 кБ	10 577,0 кБ	[списък на файловете]
i386	3 561,3 кБ	15 541,0 кБ	[списък на файловете]
mips64el	2 850,8 кБ	17 469,0 кБ	[списък на файловете]
mipsel	2 857,4 кБ	16 210,0 кБ	[списък на файловете]
ppc64el	3 399,9 кБ	19 768,0 кБ	[списък на файловете]
s390x	3 049,8 кБ	15 627,0 кБ	[списък на файловете]