Package: librdkit1 (202009.4-1)

Links for librdkit1

Debian Resources:

Download Source Package rdkit:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.rdkit.org]

Similar packages:

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.

Tags: Role: Shared Library

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Download librdkit1

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	3,445.3 kB	15,739.0 kB	[list of files]
arm64	2,999.8 kB	14,565.0 kB	[list of files]
armel	2,881.0 kB	13,425.0 kB	[list of files]
armhf	2,924.8 kB	10,577.0 kB	[list of files]
i386	3,561.3 kB	15,541.0 kB	[list of files]
mips64el	2,850.8 kB	17,469.0 kB	[list of files]
mipsel	2,857.4 kB	16,210.0 kB	[list of files]
ppc64el	3,399.9 kB	19,768.0 kB	[list of files]
s390x	3,049.8 kB	15,627.0 kB	[list of files]