blob: 7e072afa0b7c058f45d9fc6905921e204b046753 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
require 'test/unit'
$:.unshift File.expand_path('../../lib', __FILE__)
$:.unshift File.expand_path('../../ext', __FILE__)
require 'openbabel'
#require_relative '../openbabel/lib/openbabel'
include OpenBabel
class OBTest < Test::Unit::TestCase
def test_obmol
# Code from http://goo.gl/9H1LZ
smi2mol = OBConversion.new
smi2mol.set_in_format("smi")
mol = OBMol.new
smi2mol.read_string(mol, 'CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C') # cholesterol, no chirality
mol.add_hydrogens
assert_equal(mol.num_atoms, 74)
assert_in_delta(mol.get_mol_wt, 386.65, 0.1)
assert_equal(mol.get_formula, "C27H46O")
end
end
|
