套件：librdkit-dev（202209.3-1）

[ 原始碼： 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.

標籤: 軟體開發: 函式庫, 角色: 開發用函式庫

其他與 librdkit-dev 有關的套件

• dep: librdkit1 (= 202209.3-1)

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

下載 librdkit-dev

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硬體架構	套件大小	安裝後大小	檔案
amd64	372。4 kB	2，175。0 kB	[檔案列表]
arm64	372。4 kB	2，175。0 kB	[檔案列表]
armel	372。4 kB	2，175。0 kB	[檔案列表]
armhf	372。4 kB	2，175。0 kB	[檔案列表]
i386	372。4 kB	2，175。0 kB	[檔案列表]
mips64el	372。4 kB	2，175。0 kB	[檔案列表]
mipsel	372。4 kB	2，175。0 kB	[檔案列表]
ppc64el	372。4 kB	2，175。0 kB	[檔案列表]
s390x	368。2 kB	2，141。0 kB	[檔案列表]