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[ Source: rdkit  ]

Package: librdkit-dev (201809.1+dfsg-7 and others)

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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

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Download librdkit-dev

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
amd64 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
arm64 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
armel 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
armhf 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
hppa (unofficial port) 201809.1+dfsg-7 286.7 kB1,770.0 kB [list of files]
i386 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
mips 201809.1+dfsg-7 286.7 kB1,770.0 kB [list of files]
mips64el 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
mipsel 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
ppc64 (unofficial port) 201809.1+dfsg-7 286.7 kB1,770.0 kB [list of files]
ppc64el 201809.1+dfsg-7 289.8 kB1,790.0 kB [list of files]
riscv64 (unofficial port) 201809.1+dfsg-7 289.7 kB1,790.0 kB [list of files]
s390x 201809.1+dfsg-7 286.7 kB1,770.0 kB [list of files]
sh4 (unofficial port) 201212-1 156.4 kB896.0 kB [list of files]
sparc64 (unofficial port) 201212-1 153.2 kB879.0 kB [list of files]
x32 (unofficial port) 201212-1 157.1 kB896.0 kB [list of files]