diff --git a/mechanalyzer/tests/test__spc.py b/mechanalyzer/tests/test__spc.py index 90b7094..b36cfeb 100644 --- a/mechanalyzer/tests/test__spc.py +++ b/mechanalyzer/tests/test__spc.py @@ -69,25 +69,31 @@ def test__mod_spc_dct_hof_basis(): """ spc_dct = { - 'C4H9OH': {'inchi': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3'}, - 'CH4': {'inchi': 'InChI=1S/CH4/h1H4'}, - 'H2O': {'inchi': 'InChI=1S/H2O/h1H2'} + 'C4H9OH': {'inchi': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', + 'canon_enant_ich': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3'}, + 'CH4': {'inchi': 'InChI=1S/CH4/h1H4', + 'canon_enant_ich': 'InChI=1S/CH4/h1H4'}, + 'H2O': {'inchi': 'InChI=1S/H2O/h1H2', + 'canon_enant_ich': 'InChI=1S/H2O/h1H2'}, } ref_spc_dct = { 'C4H9OH': { - 'inchi': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3'}, + 'inchi': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3', + 'canon_enant_ich': 'InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3'}, 'CH4': { - 'inchi': 'InChI=1S/CH4/h1H4'}, + 'inchi': 'InChI=1S/CH4/h1H4', + 'canon_enant_ich': 'InChI=1S/CH4/h1H4'}, 'H2O': { - 'inchi': 'InChI=1S/H2O/h1H2'}, + 'inchi': 'InChI=1S/H2O/h1H2', + 'canon_enant_ich': 'InChI=1S/H2O/h1H2'}, 'cbh0_[H][H]': { 'smiles': '[H][H]', 'inchi': 'InChI=1S/H2/h1H', 'canon_enant_ich': 'InChI=1S/H2/h1H', 'inchikey': 'UFHFLCQGNIYNRP-UHFFFAOYSA-N', 'charge': 0, 'mult': 1, - 'fml': {'H', 2}, + 'fml': {'H', 2}, 'mc_nsamp': (True, 3, 1, 3, 100, 12), 'hind_inc': 0.5235987755982988, 'hbond_cutoffs': (4.55, 1.92)}, @@ -97,24 +103,24 @@ def test__mod_spc_dct_hof_basis(): 'canon_enant_ich': 'InChI=1S/CH4O/c1-2/h2H,1H3', 'inchikey': 'OKKJLVBELUTLKV-UHFFFAOYSA-N', 'charge': 0, 'mult': 1, - 'fml': {'C': 1, 'H': 4, 'O': 1}, + 'fml': {'C': 1, 'H': 4, 'O': 1}, 'mc_nsamp': (True, 3, 1, 3, 100, 12), 'hind_inc': 0.5235987755982988, 'hbond_cutoffs': (4.55, 1.92)}, 'cbh1_CC': { 'smiles': 'CC', 'inchi': 'InChI=1S/C2H6/c1-2/h1-2H3', - 'canon_enant_ich': 'InChI=1S/C2H6/c1-2/h1-2H3', + 'canon_enant_ich': 'InChI=1S/C2H6/c1-2/h1-2H3', 'inchikey': 'OTMSDBZUPAUEDD-UHFFFAOYSA-N', 'charge': 0, 'mult': 1, - 'fml': {'C': 2, 'H': 6}, + 'fml': {'C': 2, 'H': 6}, 'mc_nsamp': (True, 3, 1, 3, 100, 12), 'hind_inc': 0.5235987755982988, 'hbond_cutoffs': (4.55, 1.92)}, 'cbh2_CCC': { 'smiles': 'CCC', 'inchi': 'InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', - 'canon_enant_ich': 'InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', + 'canon_enant_ich': 'InChI=1S/C3H8/c1-3-2/h3H2,1-2H3', 'inchikey': 'ATUOYWHBWRKTHZ-UHFFFAOYSA-N', 'charge': 0, 'mult': 1, 'fml': {'C': 3, 'H': 8}, @@ -124,10 +130,10 @@ def test__mod_spc_dct_hof_basis(): 'cbh2_CCO': { 'smiles': 'CCO', 'inchi': 'InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', - 'canon_enant_ich': 'InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', + 'canon_enant_ich': 'InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3', 'inchikey': 'LFQSCWFLJHTTHZ-UHFFFAOYSA-N', 'charge': 0, 'mult': 1, - 'fml': {'C': 2, 'H': 6, 'O': 1}, + 'fml': {'C': 2, 'H': 6, 'O': 1}, 'mc_nsamp': (True, 3, 1, 3, 100, 12), 'hind_inc': 0.523598775598298, 'hbond_cutoffs': (4.55, 1.92)} diff --git a/thermfit/_basis.py b/thermfit/_basis.py index c4ed939..0949e54 100644 --- a/thermfit/_basis.py +++ b/thermfit/_basis.py @@ -46,7 +46,7 @@ def _prepare_basis(ref_scheme, spc_dct, zrxn, print_log, # Get objects from spc_names spc_str = ', '.join(spc_names) - spc_ichs = [spc_dct[spc]['inchi'] for spc in spc_names] + spc_ichs = [spc_dct[spc]['canon_enant_ich'] for spc in spc_names] # Begin prints if print_log: