[ ソース: rdkit ]
パッケージ: librdkit-dev (201809.1+dfsg-6)
librdkit-dev に関するリンク
Debian の資源:
rdkit ソースパッケージをダウンロード:
メンテナ:
外部の資源:
- ホームページ [www.rdkit.org]
類似のパッケージ:
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.
その他の librdkit-dev 関連パッケージ
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- dep: librdkit1 (= 201809.1+dfsg-6)
- Collection of cheminformatics and machine-learning software (shared libraries)