Skip to content

Commit 1e79b51

Browse files
Colin Grambowmliu49
authored andcommitted
Remove formulas with multiple structures from SMILES lookup dictionaries
1 parent 417b2af commit 1e79b51

File tree

1 file changed

+0
-4
lines changed

1 file changed

+0
-4
lines changed

rmgpy/molecule/translator.py

Lines changed: 0 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -90,7 +90,6 @@
9090
MOLECULE_LOOKUPS = {
9191
'N2': 'N#N',
9292
'CH4': 'C',
93-
'CH2O': 'C=O',
9493
'H2O': 'O',
9594
'C2H6': 'CC',
9695
'H2': '[H][H]',
@@ -99,12 +98,10 @@
9998
'Ar': '[Ar]',
10099
'He': '[He]',
101100
'CH4O': 'CO',
102-
'CO2': 'O=C=O',
103101
'CO': '[C-]#[O+]',
104102
'O2': 'O=O',
105103
'C': '[C]', # for this to be in the "molecule" list it must be singlet with 2 lone pairs
106104
'H2S': 'S',
107-
'N2O': 'N#[N+][O-]',
108105
'NH3': 'N',
109106
'O3': '[O-][O+]=O',
110107
'Cl2': '[Cl][Cl]',
@@ -132,7 +129,6 @@
132129
'H2N': '[NH2]',
133130
'HN': '[NH]',
134131
'NO': '[N]=O',
135-
'NO2': 'N(=O)[O]',
136132
'Cl': '[Cl]',
137133
'I': '[I]',
138134
}

0 commit comments

Comments
 (0)