Package: librdkit-dev (202503.1-2 and others)

Links for librdkit-dev

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Download Source Package rdkit:

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External Resources:

Homepage [www.rdkit.org]

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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: Software Development: Libraries, Role: Development Library

Other Packages Related to librdkit-dev

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) [not hppa, m68k, ppc64, sparc64]

Download librdkit-dev

Download for all available architectures
Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
amd64	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
arm64	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
hppa (unofficial port)	202009.5-2	339.1 kB	2,039.0 kB	[list of files]
loong64 (unofficial port)	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
m68k (unofficial port)	202409.2-2	441.5 kB	2,538.0 kB	[list of files]
mips64el	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
ppc64 (unofficial port)	202409.2-2	441.5 kB	2,538.0 kB	[list of files]
ppc64el	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
riscv64	202503.1-2	473.5 kB	2,743.0 kB	[list of files]
sh4 (unofficial port)	201212-1	156.4 kB	896.0 kB	[list of files]
sparc64 (unofficial port)	202309.3-6	401.3 kB	2,330.0 kB	[list of files]
x32 (unofficial port)	201212-1	157.1 kB	896.0 kB	[list of files]