echemportal.org about webchem

[Aariq]

1. Feasibility. Doesn't seem like it provides an API. Don't see any info on scraping.

2. Scope. echemportal aggregates search of 30+ databases for chemical properties. However, it doesn't aggregate the results (it returns as many results as there are databases for a query of a single compound). A first "layer" of search only tells you which databases have properties for that chemical or not, a second "layer" of search allows you to specify which properties and only returns URLs to the database, not data itself.

3. Overlap. Several of the data sources are already integrated into webchem. The classification search is not currently covered by webchem (I think). It returns Globally Harmonized System of Classification and Labelling of Chemicals (GHS), for example, "flammable liquid 2".

[stitam]

Thanks @marcodilger. I looked into your code, thanks for mentioning it. Your function uses PubChem's PUG-VIEW API, which is also used by the new pc_sect() function in webchem.

As it turns out, GHS information can be retrieved by pc_sect().

pc_sect(712, "GHS classification")

Searching 712. OK (HTTP 200).
# A tibble: 135 x 5
   CID   Name    Result            SourceName      SourceID
   <chr> <chr>   <chr>             <chr>           <chr>   
 1 712   Formal… "          "      EU REGULATION … 605-001…
 2 712   Formal… "Danger"          EU REGULATION … 605-001…
 3 712   Formal… "H301: Toxic if … EU REGULATION … 605-001…
 4 712   Formal… "H311: Toxic in … EU REGULATION … 605-001…
 5 712   Formal… "H314: Causes se… EU REGULATION … 605-001…
 6 712   Formal… "H317: May cause… EU REGULATION … 605-001…
 7 712   Formal… "H331: Toxic if … EU REGULATION … 605-001…
 8 712   Formal… "H341: Suspected… EU REGULATION … 605-001…
 9 712   Formal… "H350: May cause… EU REGULATION … 605-001…
10 712   Formal… "P201, P202, P26… EU REGULATION … 605-001…
# … with 125 more rows

I guess this was a quick win:) I am sorry @marcodilger that we couldn't add your function this time, but let us know if you are working on a new project and we can work on it together!

[stitam]

I think GHS would be extremely valuable for webchem. However, if eChemPortal does not aggregate but only provides a set of links, wouldn't it be better to consider the original sources instead?

[marcodilger]

regarding GHS: I put something together once and planned to contribute it one day. pc_ghs() gets GHS data from pubchem and returns a list of lists master...marcodilger:pubchem-ghs)
It worked to the point that I could use it for a project, but it is very messy (including code where i'm trying things out and comments in german to myself ;) and not near a possible PR.