Paket: librdkit-dev (202409.2-2 och andra)

[ Källkod: rdkit  ]

Collection of cheminformatics and machine-learning software (development files)

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 header files.

Märken: Software Development: Bibliotek, Role: Development Library

Andra paket besläktade med librdkit-dev

• dep: librdkit1 (= 202009.5-2) [hppa]

  Collection of cheminformatics and machine-learning software (shared libraries)

• dep: librdkit1t64 (= 202309.3-4) [alpha]

  Collection of cheminformatics and machine-learning software (shared libraries)

  dep: librdkit1t64 (= 202309.3-6) [sparc64]

  dep: librdkit1t64 (= 202409.2-2) [ej alpha, hppa, sparc64]

Hämta librdkit-dev

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	202309.3-4	405,3 kbyte	2.358,0 kbyte	[filförteckning]
amd64	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
arm64	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
armel	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
armhf	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	202009.5-2	339,1 kbyte	2.039,0 kbyte	[filförteckning]
i386	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	202409.2-2	441,5 kbyte	2.538,0 kbyte	[filförteckning]
mips64el	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	202409.2-2	441,5 kbyte	2.538,0 kbyte	[filförteckning]
ppc64el	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
riscv64	202409.2-2	446,3 kbyte	2.574,0 kbyte	[filförteckning]
s390x	202409.2-2	441,5 kbyte	2.538,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	201212-1	156,4 kbyte	896,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	202309.3-6	401,3 kbyte	2.330,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	201212-1	157,1 kbyte	896,0 kbyte	[filförteckning]