[ buster ]
[ 源代码： chemfp ]
软件包：python-chemfp（1.1p1-2.1）
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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- dep: libc6 (>= 2.14) [amd64]
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
- dep: libc6 (>= 2.4) [i386]
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP（GOMP）支持库
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- dep: python (<< 2.8)
- 交互式高级面向对象语言（Python2 版本）
- dep: python (>= 2.7)
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- rec: python-openbabel
- Chemical toolbox library (python bindings)
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- rec: python-rdkit
- Collection of cheminformatics and machine-learning software