From f908377f1de2e04ca3720d10084169c46a477ce2 Mon Sep 17 00:00:00 2001
From: Johannes Ranke <jranke@uni-bremen.de>
Date: Mon, 28 Sep 2015 21:34:23 +0200
Subject: Several changes heading for a release to the public

- Add tests
- Add staticdocs
- Documentation improvements
- Several small code improvements
---
 tests/testthat.R            |  4 ++++
 tests/testthat/test_chent.R | 21 +++++++++++++++++++++
 tests/testthat/test_pai.R   | 25 +++++++++++++++++++++++++
 3 files changed, 50 insertions(+)
 create mode 100644 tests/testthat.R
 create mode 100644 tests/testthat/test_chent.R
 create mode 100644 tests/testthat/test_pai.R

(limited to 'tests')

diff --git a/tests/testthat.R b/tests/testthat.R
new file mode 100644
index 0000000..a7a46eb
--- /dev/null
+++ b/tests/testthat.R
@@ -0,0 +1,4 @@
+library(testthat)
+library(chents)
+
+test_check("chents")
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
new file mode 100644
index 0000000..da018c5
--- /dev/null
+++ b/tests/testthat/test_chent.R
@@ -0,0 +1,21 @@
+context("Generation of chent objects")
+
+oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
+
+test_that("We can generate a chent object from SMILES using RDKit", {
+  expect_equivalent(round(oct$mw, 2), 130.23) 
+  expect_equal(names(oct$identifier), "X1.octanol")
+  expect_equal(oct$smiles, "CCCCCCCCO")
+})
+
+test_that("We can add information retrieved from PubChem via webchem", {
+  oct$try_pubchem()
+  expect_equivalent(round(oct$mw, 2), 130.23) 
+  ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N"
+  attr(ik, "source") <- "pubchem"
+  expect_equal(oct$inchikey, ik)
+  smiles <- "CCCCCCCCO"
+  attr(smiles, "source") <- "pubchem"
+  attr(smiles, "type") <- "canonical"
+  expect_equal(oct$smiles, smiles)
+})
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R
new file mode 100644
index 0000000..dd0b235
--- /dev/null
+++ b/tests/testthat/test_pai.R
@@ -0,0 +1,25 @@
+context("Generation of pai objects")
+
+glyphosate <- pai$new("glyphosate")
+
+test_that("We can generate a pai object from its ISO common name", {
+  expect_equivalent(glyphosate$alanwood$cas, "1071-83-6")
+  expect_equivalent(glyphosate$alanwood$formula, "C3H8NO5P")
+  expect_equivalent(glyphosate$alanwood$iupac_name, "N-(phosphonomethyl)glycine")
+  expect_equal(names(glyphosate$identifier), "glyphosate")
+  ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
+  attr(ik, "source") <- "alanwood"
+  expect_equal(glyphosate$inchikey, ik)
+})
+
+test_that("RDKit information was added", {
+  expect_equivalent(glyphosate$rdkit$mw, 169.073)
+})
+
+test_that("PubChem information was added via webchem", {
+  expect_equivalent(round(glyphosate$mw, 2), 169.07) 
+  smiles <- "C(C(=O)O)NCP(=O)(O)O"
+  attr(smiles, "source") <- "pubchem"
+  attr(smiles, "type") <- "canonical"
+  expect_equal(glyphosate$smiles, smiles)
+})
-- 
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