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update readme
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eduardszoecs committed Dec 9, 2015
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2 changes: 1 addition & 1 deletion README.Rmd
Expand Up @@ -36,7 +36,7 @@ This package interacts with a suite of web APIs to retrieve chemical information
Source | Function(s | API Docs | API key
------ | --------- | -------- | --------
[Chemical Identifier Resolver (CIR)](http://cactus.nci.nih.gov/chemical/structure) | `cir()` | [link](http://cactus.nci.nih.gov/chemical/structure_documentation) | none
[ChemSpider](http://www.chemspider.com/) | `get_csid()`, `cs_compinfo()`, `cs_extcompinfo()` , `cs_csid_mol()`, `is.inchikey_cs()` | [link](http://www.chemspider.com/AboutServices.aspx?) | required [(link)](https://www.rsc.org/rsc-id/register )
[ChemSpider](http://www.chemspider.com/) | `get_csid()`, `cs_compinfo()`, `cs_extcompinfo()` , `cs_convert()`, `cs_csid_mol()`, `cs_inchi_csid()`, `cs_inchi_inchikey()`, `cs_inchi_mol()`, `cs_inchi_smiles()`, `cs_smiles_inchi()`, `cs_inchikey_csid()`, `cs_inchikey_inchi()`, `cs_inchikey_mol()` `is.inchikey_cs()` | [link](http://www.chemspider.com/AboutServices.aspx?) | required [(link)](https://www.rsc.org/rsc-id/register )
[PubChem](https://pubchem.ncbi.nlm.nih.gov/) | `get_cid()`, `cid_compinfo()` | [link](https://pubchem.ncbi.nlm.nih.gov/) | none
[Chemical Translation Service (CTS)](http://cts.fiehnlab.ucdavis.edu/) | `cts_convert()`, `cts_compinfo()` | none | none
[PAN Pesticide Database](http://www.pesticideinfo.org/) | `pan()` | none | none
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12 changes: 11 additions & 1 deletion README.md
Expand Up @@ -23,7 +23,7 @@ This package interacts with a suite of web APIs to retrieve chemical information
Source | Function(s | API Docs | API key
------ | --------- | -------- | --------
[Chemical Identifier Resolver (CIR)](http://cactus.nci.nih.gov/chemical/structure) | `cir()` | [link](http://cactus.nci.nih.gov/chemical/structure_documentation) | none
[ChemSpider](http://www.chemspider.com/) | `get_csid()`, `cs_compinfo()`, `cs_extcompinfo()` , `cs_csid_mol()`, `is.inchikey_cs()` | [link](http://www.chemspider.com/AboutServices.aspx?) | required [(link)](https://www.rsc.org/rsc-id/register )
[ChemSpider](http://www.chemspider.com/) | `get_csid()`, `cs_compinfo()`, `cs_extcompinfo()` , `cs_convert()`, `cs_csid_mol()`, `cs_inchi_csid()`, `cs_inchi_inchikey()`, `cs_inchi_mol()`, `cs_inchi_smiles()`, `cs_smiles_inchi()`, `cs_inchikey_csid()`, `cs_inchikey_inchi()`, `cs_inchikey_mol()` `is.inchikey_cs()` | [link](http://www.chemspider.com/AboutServices.aspx?) | required [(link)](https://www.rsc.org/rsc-id/register )
[PubChem](https://pubchem.ncbi.nlm.nih.gov/) | `get_cid()`, `cid_compinfo()` | [link](https://pubchem.ncbi.nlm.nih.gov/) | none
[Chemical Translation Service (CTS)](http://cts.fiehnlab.ucdavis.edu/) | `cts_convert()`, `cts_compinfo()` | none | none
[PAN Pesticide Database](http://www.pesticideinfo.org/) | `pan()` | none | none
Expand Down Expand Up @@ -213,6 +213,16 @@ Convert SMILES to InChI
cs_smiles_inchi("CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O")
```


For conveniece, these conversions are all wrapped into `cs_convert()`:


```r
cs_convert('BQJCRHHNABKAKU-KBQPJGBKSA-N', from = 'inchikey', to = 'csid')
#> [1] "4450907"
```


#### PubChem

Retrieve PubChem CID
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