<jupyter_start><jupyter_text>1) single descriptor function for single file<jupyter_code>from biodescriptors.calc import calc_COM_protein
%%time
df_com_protein = calc_COM_protein('test_data/input_data/TX-PGC1-L3-100pdb/TX-PGC1-L3-auto_0.pdb')
df_com_protein<jupyter_output><empty_output><jupyter_text>2) Using DescCalculator class for working with multiple descriptors and multiple files  initialize DescCalculator using config from file:<jupyter_code>from biodescriptors.calc import DescCalculator
calculator = DescCalculator(href, clamp_resid, config=config_path)<jupyter_output><empty_output><jupyter_text>initialize DescCalculator using config from dict:<jupyter_code>desc_config = {'descriptors': 
          ['prot_hel_dist',
           'pairwise_sep_dist',
           'com_calpha_angles',
           'len_of_hel',
           'angles_between_hel',
           'com_clamp',
           'charge_clamp_dist',
           'charge_clamp_angles',
           'acc_per_hel',
           'dssp_hel',
           'sse_content',
           'dssp_extra'
          ]
         }
calculator = DescCalculator(href, clamp_resid, config=desc_config)<jupyter_output><empty_output><jupyter_text>calculating all descriptors for all files in a folder<jupyter_code>%%time

df_final = calculator.calc_all(filedir, save_to_csv=True, output_full_path=output_filename)
df_final.head()
df_final.shape<jupyter_output><empty_output>
{'fraction_non_alphanumeric': 0.08993576017130621, 'fraction_numerical': 0.007137758743754461, 'mean_word_length': 4.6305220883534135, 'pattern_counts': {'":': 0, '<': 17, '<?xml version=': 0, '>': 17, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'chain_length': '4', 'dir': 'jupyter-structured-clean-dedup', 'id': '560765', 'license': 'MIT', 'n_tokens_mistral': 488, 'n_tokens_neox': 465, 'n_words': 74, 'path': 'usage_example.ipynb', 'repo_name': 'GlukhovIgor/Descriptors_package', 'size': '1401'}