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Added example of batch search for chemical details. Adjusted header w… #8

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Jul 22, 2024
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Added example of batch search for chemical details. Adjusted header w… #8

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13 changes: 12 additions & 1 deletion vignettes/Chemical.Rmd
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Original file line number Diff line number Diff line change
Expand Up @@ -116,6 +116,17 @@ res_dt <- get_chemical_details(DTXSID = 'DTXSID7020182')
res_dt <- get_chemical_details(DTXCID = 'DTXCID30182')
```

##### By Batch Search

```{r ctxR batch data chemical, message=FALSE, eval=FALSE}
vector_dtxsid<- c("DTXSID7020182", "DTXSID9020112", "DTXSID8021430")
res_dtxsid <- get_chemical_details_batch(DTXSID = vector_dtxsid)

vector_dtxcid <- c("DTXCID30182", "DTXCID801430", "DTXCID90112")
res_dtxcid <- get_chemical_details_batch(DTXCID = vector_dtxcid)
```


### Chemical Property Resource

`get_chemical_by_property_range()` retrieves data for chemicals that have a specified property within the input range.
Expand Down Expand Up @@ -296,7 +307,7 @@ colnames(ccl4)
head(ccl4, 1)
```

### Access Physico-chemical Property Data for Chemical Lists
### Batch Search Physico-chemical Property Data by DTXSID for Chemical Lists

Next, physico-chemical properties for all chemicals in each list can be retrieved. The function `get_chem_info()` will be used to batch search for a list of DTXSIDs.

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