パッケージ: indigo-utils (1.2.3-3.1) [debports]
indigo-utils に関するリンク
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Organic Chemistry Toolkit Utilities
Indigo is a C++ based organic chemistry and cheminformatics software environment. Features Include:
* Molecule and reaction rendering including SVG support * Automatic layout for SMILES-represented molecules and reactions * Canonical (isomeric) SMILES computation * Exact matching, substructure matching, SMARTS matching * Matching of tautomers and resonance structures * Molecule fingerprinting, molecule similarity computation * Fast enumeration of SSSR rings, subtrees, and edge sugraphs * Molecular weight, molecular formula computation * R-Group deconvolution and scaffold detection * Computation of the exact maximum common substructure for an arbitrary amount of input structures * Combinatorial chemistry * Plugin support in the API
File formats Indigo support include MDL Mol, SDF, RDF, CML, SMILES and SMARTS.
This package contains the following utilities:
* indigo-depict: Molecule and reaction rendering utility * indigo-cano: Canonical SMILES generator * indigo-deco: R-Group deconvolution utility * chemdiff: Visual comparison of two SDF or SMILES files (needs the JAVA libraries)
その他の indigo-utils 関連パッケージ
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- dep: libc6 (>= 2.7)
- GNU C ライブラリ: 共有ライブラリ
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
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- dep: libindigo0d (>= 1.2.3)
- Organic Chemistry Toolkit
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- rec: libindigo-java
- Organic Chemistry Toolkit (Java package)