CompositionError: ( is an invalid formula!

[DrAshish88]

Processing Input Data: 92%|█████████▏| 1263/1377 [00:00<00:00, 6946.72it/s]

CompositionError Traceback (most recent call last)
in <cell line: 1>()
1 for f in ['jarvis', 'magpie', 'mat2vec', 'oliynyk', 'onehot','random_200']:
----> 2 X_train_unscaled, y_train, formulae_train, skipped_train = generate_features(df, elem_prop=f, drop_duplicates=False, extend_features=False, sum_feat=True)
3
4 SEED = 42
5 X_train_unscaled, X_test_unscaled, y_train, y_test = train_test_split(X_train_unscaled, y_train, test_size=0.20, random_state=SEED)

4 frames
/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in generate_features(df, elem_prop, drop_duplicates, extend_features, sum_feat, mini)
281 if 'x' in formula:
282 continue
--> 283 l1, l2 = _element_composition_L(formula)
284 formula_mat.append(l1)
285 count_mat.append(l2)

/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in _element_composition_L(formula)
97
98 def _element_composition_L(formula):
---> 99 comp_frac = _element_composition(formula)
100 atoms = list(comp_frac.keys())
101 counts = list(comp_frac.values())

/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in _element_composition(formula)
86
87 def _element_composition(formula):
---> 88 elmap = parse_formula(formula)
89 elamt = {}
90 natoms = 0

/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in parse_formula(formula)
62 expanded_formula = formula.replace(m.group(), expanded_sym)
63 return parse_formula(expanded_formula)
---> 64 sym_dict = get_sym_dict(formula, 1)
65 return sym_dict
66

/usr/local/lib/python3.10/dist-packages/CBFV/composition.py in get_sym_dict(f, factor)
26 f = f.replace(m.group(), "", 1)
27 if f.strip():
---> 28 raise CompositionError(f'{f} is an invalid formula!')
29 return sym_dict
30

CompositionError: ( is an invalid formula!

[DrAshish88]

Dear Athul, The area is new for me, please help. I have watched your youtube video as well and followed the exact code. The error I am facing is Composition error as shown above. How to rectify the same?

[athulkrishna2015]

Dear Athul, The area is new for me, please help. I have watched your youtube video as well and followed the exact code. The error I am facing is Composition error as shown above. How to rectify the same?

Hi I am not the author of Kaaiian /
CBFV. you can ask there for more help

• By reading the error provided, I think there is something wrong with the chemical formula in the df(data frame) you have provided.
• I suggest you check the formula column in the df. Check whether bad data is present there?

May I ask which University are you working?

[DrAshish88]

Ok I will check the dataframe. I am working in G H Raisoni College of Engineering and Management Pune, India.

…

On Wed, 14 Jun, 2023, 17:42 Athulkrishna, ***@***.***> wrote: Dear Athul, The area is new for me, please help. I have watched your youtube video as well and followed the exact code. The error I am facing is Composition error as shown above. How to rectify the same? Hi I am not the author of Kaaiian <https://github.com/Kaaiian>/ CBFV <https://github.com/Kaaiian/CBFV>. you can ask there for more help - By reading the error provided, I think there is something wrong with the chemical formula in the df(data frame) you have provided. - I suggest you check the formula column in the df. Check whether bad data is present there? May I ask which University are you working? — Reply to this email directly, view it on GitHub <#1 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/A6IET3TVCCKLEMRXWPIDGUDXLGTCHANCNFSM6AAAAAAZGHFTZ4> . You are receiving this because you authored the thread.Message ID: ***@***.*** com>

[DrAshish88]

Thanks for help, the error got rectified.