| Re: Retrieve Wikipedia Molecules [message #838 is a reply to message #837] |
Fri, 03 April 2020 15:51  |
nbehrnd
Messages: 211
Registered: June 2019
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Senior Member |
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Dear Chase,
using this function requests DW to create a local table, comprising molecular structure, compound
name, Hill formula, and molecular weight for each entry about chemical compounds in the (English
version of) wikipedia. The source for this is the little «info box» the English wikipedia shows
on the right hand top corner of each article. A priori both molecular [organic] compounds
(like lutidine) as well as inorganic compounds (like sodium chloride) are considered; currently
summing up 17421 entries.
This local table may serve you as starting point for any computations with DW including the search
by name, (sub)structure and structure similarity; a click with the right mouse button will direct
you to the corresponding wikipedia entry. The functionality is related to the on-line service of
Wikipedia Chemical Structure Explorer at http://www.cheminfo.org/wikipedia.
Its «inner working» was published in
Ertl, P., Patiny, L., Sander, T., Ruferner, C., Zasso, M. Wikipedia Chemical Structure Explorer:
substructure and similarity searching of molecules from Wikipedia. J Cheminform 7, 10 (2015)
as open access article https://doi.org/10.1186/s13321-015-0061-y
[Updated on: Fri, 03 April 2020 16:01] Report message to a moderator |
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