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bioservices

如何相互转换 InChI 和 InChIKey?(How to interconvert InChI and InChIKey?)

问题 我想使用InChI作为输入从多个数据库中检索 ID,例如 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 为此可以使用 bioservices 的bioservices ,但是,这些功能都需要InChIKey作为输入,例如 KDXKERNSBIXSRK-YFKPBYRVSA-N 是否可以使用bioservices将两者相互bioservices ,如果不能,是否可以以某种方式使用unichem的函数与InChI而不是InChIKey ? 我试过: from bioservices import * u = UniChem() u.get_src_compound_ids_from_inchikey('KDXKERNSBIXSRK-YFKPBYRVSA-N') 然而,它工作正常, u.get_src_compound_ids_from_inchikey('InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1') 不起作用并返回400 。 回答1 不确定在bioservices是否可以直接使用,但可以使用 chemspider 执行以下解决方法: import requests host

2021-11-14 06:45:36    分类:技术分享    python   web-services   bioservices

How to interconvert InChI and InChIKey?

I would like to retrieve IDs from several databases using InChI as an input, e.g. InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 One can use unichem from bioservices for this, however, these functions all require the InChIKey as input, e.g. KDXKERNSBIXSRK-YFKPBYRVSA-N Is it possible to interconvert the two using bioservices and if not is it possible to somehow use the functions in unichem with InChI rather than the InChIKey? I tried: from bioservices import * u = UniChem() u.get_src_compound_ids_from_inchikey('KDXKERNSBIXSRK-YFKPBYRVSA-N') which works fine, however

2021-11-10 04:55:51    分类:问答    python   web-services   bioservices