[ buster ]
[ 源代码： indigo ]
软件包：python-indigo（1.2.3-1）
Organic Chemistry Toolkit (Python module)
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 Python modules.
其他与 python-indigo 有关的软件包
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- dep: libindigo0d (>= 1.2.3-1)
- Organic Chemistry Toolkit
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- dep: python
- 交互式高级面向对象语言（Python2 版本）
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