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[ 原始碼: rdkit  ]

套件:python-rdkit(201809.1+dfsg-6)

python-rdkit 的相關連結

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下載原始碼套件 rdkit

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Collection of cheminformatics and machine-learning software

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.

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下載 python-rdkit

下載可用於所有硬體架構的
硬體架構 套件大小 安裝後大小 檔案
amd64 2,871。5 kB17,279。0 kB [檔案列表]
arm64 2,742。9 kB16,884。0 kB [檔案列表]
armel 2,553。5 kB14,992。0 kB [檔案列表]
armhf 2,595。7 kB13,392。0 kB [檔案列表]
i386 2,941。3 kB16,521。0 kB [檔案列表]
mips 2,438。6 kB16,962。0 kB [檔案列表]
mips64el 2,511。8 kB18,394。0 kB [檔案列表]
mipsel 2,510。0 kB17,129。0 kB [檔案列表]
ppc64el 2,839。5 kB20,246。0 kB [檔案列表]
s390x 2,656。8 kB17,103。0 kB [檔案列表]