From b07a7195339a9570fc18edc0dfdee684ef5c1f28 Mon Sep 17 00:00:00 2001 From: Peter Kroon Date: Fri, 2 Dec 2022 11:30:31 +0100 Subject: [PATCH] Correct [as] test --- tests/test_read_smiles.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/tests/test_read_smiles.py b/tests/test_read_smiles.py index 3fdd020..73196d3 100644 --- a/tests/test_read_smiles.py +++ b/tests/test_read_smiles.py @@ -428,16 +428,17 @@ True ), ( - 'c1[as]ccc1', + 'c1[asH]ccc1', [(0, {'charge': 0, 'element': 'C', 'aromatic': True}), - (1, {'charge': 0, 'element': 'O', 'aromatic': True}), + (1, {'charge': 0, 'element': 'As', 'aromatic': True}), (2, {'charge': 0, 'element': 'C', 'aromatic': True}), (3, {'charge': 0, 'element': 'C', 'aromatic': True}), (4, {'charge': 0, 'element': 'C', 'aromatic': True}), (5, {'charge': 0, 'element': 'H', 'aromatic': False}), (6, {'charge': 0, 'element': 'H', 'aromatic': False}), (7, {'charge': 0, 'element': 'H', 'aromatic': False}), - (8, {'charge': 0, 'element': 'H', 'aromatic': False})], + (8, {'charge': 0, 'element': 'H', 'aromatic': False}), + (9, {'charge': 0, 'element': 'H', 'aromatic': False})], [(0, 1, {'order': 1.5}), (0, 4, {'order': 1.5}), (0, 5, {'order': 1}), @@ -446,13 +447,14 @@ (2, 6, {'order': 1}), (3, 4, {'order': 1.5}), (3, 7, {'order': 1}), - (4, 8, {'order': 1})], + (4, 8, {'order': 1}), + (1, 9, {'order': 1}),], True ), ( 'c1[se]ccc1', [(0, {'charge': 0, 'element': 'C', 'aromatic': True}), - (1, {'charge': 0, 'element': 'O', 'aromatic': True}), + (1, {'charge': 0, 'element': 'Se', 'aromatic': True}), (2, {'charge': 0, 'element': 'C', 'aromatic': True}), (3, {'charge': 0, 'element': 'C', 'aromatic': True}), (4, {'charge': 0, 'element': 'C', 'aromatic': True}),