Pakket: librdkit-dev (202503.1-2 en anderen)

Verwijzigingen voor librdkit-dev

Debian bronnen:

Het bronpakket rdkit downloaden:

Beheerders:

Externe bronnen:

Homepage [www.rdkit.org]

Vergelijkbare pakketten:

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.

Tags: Softwareontwikkeling: Bibliotheken, Role: Development Library

Andere aan librdkit-dev gerelateerde pakketten

depends

recommends

suggests

enhances

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

Collection of cheminformatics and machine-learning software (shared libraries)
dep: librdkit1t64 (= 202309.3-6) [sparc64]

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

dep: librdkit1t64 (= 202409.2-2) [m68k, ppc64]

dep: librdkit1t64 (= 202503.1-2) [niet hppa, m68k, ppc64, sparc64]

librdkit-dev downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
amd64	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
arm64	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
hppa (unofficial port)	202009.5-2	339,1 kB	2.039,0 kB	[overzicht]
loong64 (unofficial port)	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
m68k (unofficial port)	202409.2-2	441,5 kB	2.538,0 kB	[overzicht]
mips64el	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
ppc64 (unofficial port)	202409.2-2	441,5 kB	2.538,0 kB	[overzicht]
ppc64el	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
riscv64	202503.1-2	473,5 kB	2.743,0 kB	[overzicht]
sh4 (unofficial port)	201212-1	156,4 kB	896,0 kB	[overzicht]
sparc64 (unofficial port)	202309.3-6	401,3 kB	2.330,0 kB	[overzicht]
x32 (unofficial port)	201212-1	157,1 kB	896,0 kB	[overzicht]