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[ 源代码: indigo  ]

软件包:indigo-utils(1.2.3-3.1 以及其他的)

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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)

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下载 indigo-utils

下载可用于所有硬件架构的
硬件架构 版本 软件包大小 安装后大小 文件
alpha (非官方移植版) 1.2.3-3.1 34.7 kB123.0 kB [文件列表]
amd64 1.2.3-3.1 34.8 kB127.0 kB [文件列表]
arm64 1.2.3-3.1+b1 33.0 kB258.0 kB [文件列表]
armel 1.2.3-3.1 33.2 kB108.0 kB [文件列表]
armhf 1.2.3-3.1 33.3 kB104.0 kB [文件列表]
i386 1.2.3-3.1 35.7 kB124.0 kB [文件列表]
ia64 (非官方移植版) 1.2.3-3.1 38.1 kB141.0 kB [文件列表]
m68k (非官方移植版) 1.2.3-3.1+b1 32.3 kB111.0 kB [文件列表]
mips64el 1.2.3-3.1 33.8 kB117.0 kB [文件列表]
ppc64 (非官方移植版) 1.2.3-3.1 36.2 kB261.0 kB [文件列表]
ppc64el 1.2.3-3.1 37.5 kB259.0 kB [文件列表]
riscv64 1.2.3-3.1+b1 33.6 kB114.0 kB [文件列表]
s390x 1.2.3-3.1 33.9 kB115.0 kB [文件列表]
sh4 (非官方移植版) 1.2.3-3.1+b1 34.8 kB255.0 kB [文件列表]
sparc64 (非官方移植版) 1.2.3-3.1 33.5 kB127.0 kB [文件列表]