add more detail to chemical data

FAIRmat-NFDI · Oct 2, 2024 · bd4519a · bd4519a
1 parent 684c3da
commit bd4519a
Showing 1 changed file with 43 additions and 3 deletions.
diff --git a/src/nomad_catalysis/schema_packages/chemical_data.py b/src/nomad_catalysis/schema_packages/chemical_data.py
@@ -6,16 +6,24 @@
         'molar_mass': 28.01,
         'inchi': 'InChI=1S/CO/c1-2',
         'inchi_key': 'UGFAIRIUMAVXCW-UHFFFAOYSA-N',
+        'molecular_mass': 27.994914619,
+        'monoisotopic_mass': 27.994914619,
+        'smile': '[C-]#[O+]',
+        'canonical_smile': '[C-]#[O+]',
         'cas_number': '630-08-0',
     },
     'CO': 'carbon monoxide',  # Reference to 'CO'
     'carbon dioxide': {
         'pub_chem_id': 280,
         'iupac_name': 'carbon dioxide',
         'molecular_formula': 'CO2',
-        'molar_mass': 44.01,
+        'molecular_mass': 43.989829239,
+        'molar_mass': 44.009,
+        'monoisotopic_mass': 43.989829239,
         'inchi': 'InChI=1S/CO2/c2-1-3',
         'inchi_key': 'CURLTUGMZLYLDI-UHFFFAOYSA-N',
+        'smile': 'C(=O)=O',
+        'canonical_smile': 'C(=O)=O',
         'cas_number': '124-38-9',
     },
     'CO2': 'carbon dioxide',  # Reference to 'carbon dioxide'
@@ -30,19 +38,28 @@
         'pub_chem_id': 222,
         'iupac_name': 'ammonia',  # actually 'azane'
         'molecular_formula': 'H3N',
-        'molar_mass': 17.03,
+        'molecular_mass': 17.0265491,
+        'molar_mass': 17.031,
+        'monoisotopic_mass': 17.0265491,
         'inchi': 'InChI=1S/H3N/h1H3',
         'inchi_key': 'QGZKDVFQNNGYKY-UHFFFAOYSA-N',
+        'smile': 'N',
+        'canonical_smile': 'N',
         'cas_number': '7664-41-7',
     },
     'NH3': 'ammonia',  # Reference to 'ammonia'
+    'Ammonia': 'ammonia',  # Reference to 'ammonia'
     'molecular hydrogen': {
         'pub_chem_id': 783,
         'iupac_name': 'molecular hydrogen',
         'molecular_formula': 'H2',
+        'molecular_mass': 2.0156500638,
         'molar_mass': 2.016,
+        'monoisotopic_mass': 2.0156500638,
         'inchi': 'InChI=1S/H2/h1H',
         'inchi_key': 'UFHFLCQGNIYNRP-UHFFFAOYSA-N',
+        'smile': '[HH]',
+        'canonical_smile': '[HH]',
         'cas_number': '1333-74-0',
     },
     'H2': 'molecular hydrogen',  # Reference to 'molecular hydrogen'
@@ -51,27 +68,41 @@
         'pub_chem_id': 962,
         'iupac_name': 'water',  # actually 'oxidane'
         'molecular_formula': 'H2O',
+        'molecular_mass': 18.010564683,
         'molar_mass': 18.015,
+        'monoisotopic_mass': 18.010564683,
         'inchi': 'InChI=1S/H2O/h1H2',
+        'inchi_key': 'XLYOFNOQVPJJNP-UHFFFAOYSA-N',
+        'smile': 'O',
+        'canonical_smile': 'O',
+        'cas_number': '7732-18-5',
     },
     'H2O': 'water',  # Reference to 'water'
     'argon': {
         'pub_chem_id': 23968,
         'iupac_name': 'argon',
         'molecular_formula': 'Ar',
+        'molecular_mass': 39.96238312,
         'molar_mass': 39.9,
+        'monoisotopic_mass': 39.96238312,
         'inchi': 'InChI=1S/Ar',
         'inchi_key': 'XKRFYHLGVUSROY-UHFFFAOYSA-N',
+        'smile': '[Ar]',
+        'canonical_smile': '[Ar]',
         'cas_number': '7440-37-1',
     },
     'Ar': 'argon',  # Reference to 'argon'
     'molecular nitrogen': {
         'pub_chem_id': 947,
         'iupac_name': 'molecular nitrogen',
         'molecular_formula': 'N2',
+        'molecular_mass': 28.006148008,
         'molar_mass': 28.014,
+        'monoisotopic_mass': 28.006148008,
         'inchi': 'InChI=1S/N2/c1-2',
         'inchi_key': 'IJGRMHOSHXDMSA-UHFFFAOYSA-N',
+        'smile': 'N#N',
+        'canonical_smile': 'N#N',
         'cas_number': '7727-37-9',
     },
     'nitrogen': 'molecular nitrogen',  # Reference to 'molecular nitrogen'
@@ -80,9 +111,13 @@
         'pub_chem_id': 977,
         'iupac_name': 'molecular oxygen',
         'molecular_formula': 'O2',
-        'molar_mass': 32.00,
+        'molecular_mass': 31.989829239,
+        'molar_mass': 31.999,
+        'monoisotopic_mass': 31.989829239,
         'inchi': 'InChI=1S/O2/c1-2',
         'inchi_key': 'MYMOFIZGZYHOMD-UHFFFAOYSA-N',
+        'smile': 'O=O',
+        'canonical_smile': 'O=O',
         'cas_number': '7782-44-7',
     },
     'oxygen': 'molecular oxygen',  # Reference to 'molecular oxygen'
@@ -91,12 +126,17 @@
         'pub_chem_id': 297,
         'iupac_name': 'methane',
         'molecular_formula': 'CH4',
+        'molecular_mass': 16.0313001276,
         'molar_mass': 16.043,
+        'monoisotopic_mass': 16.0313001276,
         'inchi': 'InChI=1S/CH4/h1H4',
         'inchi_key': 'VNWKTOKETHGBQD-UHFFFAOYSA-N',
+        'smile': 'C',
+        'canonical_smile': 'C',
         'cas_number': '74-82-8',
     },
     'CH4': 'methane',  # Reference to 'methane'
+    'Methane': 'methane',  # Reference to 'methane'
     'ethane': {
         'pub_chem_id': 6324,
         'iupac_name': 'ethane',