From 7906cbd5faebd6b3a2ba80fde97542d86d478ae2 Mon Sep 17 00:00:00 2001 From: edisz Date: Wed, 9 Dec 2015 23:23:37 +0100 Subject: [PATCH] update readme --- README.Rmd | 2 +- README.md | 12 +++++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/README.Rmd b/README.Rmd index 5ec98d47..30ea7857 100644 --- a/README.Rmd +++ b/README.Rmd @@ -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 diff --git a/README.md b/README.md index abf3bab8..08a2382a 100644 --- a/README.md +++ b/README.md @@ -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 @@ -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