[ ソース: indigo ]
パッケージ: libindigo-java (1.2.3-1)
libindigo-java に関するリンク
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外部の資源:
- ホームページ [ggasoftware.com]
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Organic Chemistry Toolkit (Java package)
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 Java packages.
その他の libindigo-java 関連パッケージ
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- dep: libindigo0d (>= 1.2.3-1)
- Organic Chemistry Toolkit
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- dep: libjna-java
- Dynamic access of native libraries from Java without JNI