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[ 源代码: chemfp  ]

软件包:python-chemfp(1.1p1-2.1 以及其他的)

python-chemfp 的相关链接

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Debian 的资源:

下载源码包 chemfp

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外部的资源:

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cheminformatics fingerprints file formats and tools

Chem-fingerprints is a set of formats and related tools for the storage, exchange, and search of cheminformatics fingerprint data sets.

It translates fingerprints from the OpenBabel and RDKIT and cheminformatics packages (as well as the proprietary OEChem package) into the binary FPS format.

Besides Python modules, it provides the following tools:

 * sdf2fps - Extract fingerprint data from SD tags
 * ob2fps - Use OpenBabel to generate fingerprints from structures
 * rdkit2fps - Use RDKit to generate fingerprints from structures
 * oe2fps - Use OEChem/OEGraphSim to generate fingerprints from structures
 * simsearch - Do threshold or k-nearest neighbor Tanimoto similarity searches
   between two FPS files

其他与 python-chemfp 有关的软件包

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下载 python-chemfp

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
arm64 1.1p1-2.1+b1 155.9 kB778.0 kB [文件列表]