R functionalities for ChemSpider’s API services
ChemSpider has introduced a new API syntax in late 2018, and the old
ChemSpider API syntax will be shut down at the end of
November 2018.
{chemspiderapi} provides R wrappers around the new API services from
ChemSpider.
The aim of this package is to:
- Translate the new ChemSpider API services into R-friendly functions.
- Include thorough quality checking before the query is send, to avoid using up the query quota on, e.g., spelling errors.
- Implement the R functionality in a way that is suitable for both
{base}- and{tidyverse}-style programming.
{chemspiderapi} relies on API keys to access ChemSpider’s API
services. For this, we recommend storing the ChemSpider API key using
the {keyring} package.
To limit the rate of API queries, we recommend using the
{ratelimitr} package
or purrr::slowly() within the
{tidyverse} package
collection.
To handle PNG images, the
{magick} package is
recommended.
We furthermore recommend the
{memoise} package to
“remember” the results of API queries (i.e., to not ruin the API
allowance).
Additionally, the superb
{webchem} package
provides access to a lot of additional chemistry-related API services
and is highly recommended.
Install the package from GitHub (using the {remotes} package;
automatically installed as part of
{devtools}):
# install.packages("devtools")
remotes::install_github("NIVANorge/chemspiderapi")The development version can be installed with:
# install.packages("devtools")
remotes::install_github("NIVANorge/chemspiderapi", ref = "dev")Currently the only tested continuous integration environment for
{chemspiderapi} is Linux. It should install smoothly on Windows 10
and mac OS machines as well. Please open an issue if you run into any
troubles.
{chemspiderapi} relies on two essential dependencies. The
{curl} package is used to
handle the API queries and the
{jsonlite} package is
necessary to wrap and unwrap information for the queries.
If not already installed, these packages will be installed automatically
when installing {chemspiderapi}. Should this result in trouble, the
dependency packages can be installed manually:
install.packages(c("curl", "jsonlite"))If {curl} or {jsonlite} are missing, (almost) all functions of
{chemspiderapi} will fail and throw an error.
As of 2021-01-05, the following functionalities are implemented (100% functionality with 100% annotation):
FILTERING
| ChemSpider Compound API | chemspiderapi Wrapper |
chemspiderapi Help File |
|---|---|---|
| filter-element-post | post_element() |
yes |
| filter-formula-batch-post | post_formula_batch() |
yes |
| filter-formula-batch-queryId-results-get | get_formula_batch_queryId_results() |
yes |
| filter-formula-batch-queryId-status-get | get_formula_batch_queryId_status() |
yes |
| filter-formula-post | post_formula() |
yes |
| filter-inchi-post | post_inchi() |
yes |
| filter-inchikey-post | post_inchikey() |
yes |
| filter-intrinsicproperty-post | post_intrinsicproperty() |
yes |
| filter-mass-batch-post | post_mass_batch() |
yes |
| filter-mass-batch-queryId-results-get | get_mass_batch_queryId_results() |
yes |
| filter-mass-batch-queryId-status-get | get_mass_batch_queryId_status() |
yes |
| filter-mass-post | post_mass() |
yes |
| filter-name-post | post_name() |
yes |
| filter-queryId-results-get | get_queryId_results() |
yes |
| filter-queryId-results-sdf-get | get_queryId_results_sdf() |
yes |
| filter-queryId-status-get | get_queryId_status() |
yes |
| filter-smiles-post | post_smiles() |
yes |
LOOKUPS
| ChemSpider Compound API | chemspiderapi Wrapper |
chemspiderapi Help File |
|---|---|---|
| lookups-datasources-get | get_datasources() |
yes |
RECORDS
| ChemSpider Compound API | chemspiderapi Wrapper |
chemspiderapi Help File |
|---|---|---|
| records-batch-post | post_batch() |
yes |
| records-recordId-details-get | get_recordId_details() |
yes |
| records-recordId-externalreferences-get | get_recordId_externalreferences() |
yes |
| records-recordId-image-get | get_recordId_image() |
yes |
| records-recordId-mol-get | get_recordId_mol() |
yes |
TOOLS
| ChemSpider Compound API | chemspiderapi Wrapper |
chemspiderapi Help File |
|---|---|---|
| tools-convert-post | post_convert() |
yes |
| tools-validate-inchikey-post | post_validate_inchikey() |
yes |
This section will be updated with practical examples in the future.
The basic workflow order for the above FILTERING queries is:
-
POST Query
-
GET Status
-
GET Results (after GET Status returns
"Complete")
In practice, this means the following possible workflows can be implemented (from left to right):
| POST Query | GET Status | GET Results |
|---|---|---|
post_element() |
get_queryId_status() |
get_queryId_results() |
post_formula() |
get_queryId_status() |
get_queryId_results() |
post_formula_batch() |
get_formula_batch_queryId_status() |
get_formula_batch_queryId_results() |
post_inchi() |
get_queryId_status() |
get_queryId_results() |
post_inchikey() |
get_queryId_status() |
get_queryId_results() |
post_intrinsicproperty() |
get_queryId_status() |
get_queryId_results() |
post_mass() |
get_queryId_status() |
get_queryId_results() |
post_mass_batch() |
get_mass_batch_queryId_status() |
get_mass_batch_queryId_results() |
post_mass() |
get_queryId_status() |
get_queryId_results() |
post_name() |
get_queryId_status() |
get_queryId_results() |
post_smiles() |
get_queryId_status() |
get_queryId_results() |
Typically, the result will be one or multiple ChemSpider IDs
(recordId). They can be used as input into the above RECORDS
queries, e.g., get_recordId_details().
As of 2021-01-05, the following five vignettes are available:
-
Storing and Accessing API Keys: A basic example on how to safely store and retrieve API keys using the
keyringpackage. -
Rate-Limiting API Queries: Multiple examples on how to slow down API queries.
base,ratelimitr, andtidyverseworkflows are provided. -
Remembering API Queries: A basic example on how to “remember” the results of API queries using the
memoisepackage. This can greatly reduce redundant API queries. -
Saving MOL and SDF Files: Examples on how to save MOL and SDF files as returned by
get_recordId_mol()andget_queryId_results_sdf(). -
Saving PNG Images: Examples on how to save PNG files, as returned by
get_recordId_image(), using functionalities of themagickpackage.
This package was created at the Norwegian Institute for Water Research (NIVA) in conjunction with NIVA’s Computational Toxicology Program (NCTP) at NIVA’s Section for Ecotoxicology and Risk Assessment and funded by The Research Council of Norway (RCN), project 268294: Cumulative Hazard and Risk Assessment of Complex Mixtures and Multiple Stressors (MixRisk).
MIT © Raoul Wolf
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