<gh_stars>1-10
import glob
import pandas as pd

#inchikeys = ['<KEY>','<KEY>','<KEY>',
#             '<KEY>KMPTIC-UHFFFAOYSA-N_-H','<KEY>','<KEY>',
#             'RWZYAGGXGHYGMB-UHFFFAOYSA-N_-H','<KEY>','<KEY>',
#             'VQAYFKKCNSOZKM-IOSLPCCCSA-N_+Na','<KEY>','<KEY>']
#molid = ['16','25','11','22','10','06','21','03','24','14','17','12']
inchikeys = ['<KEY>', '<KEY>', '<KEY>',
             '<KEY>', '<KEY>', '<KEY>']
molid = ['05','02','28',
         '19','18','04']


for ID in molid:
    ccs_file = f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_30dgo_ccs.csv'
    energies_file = f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_30dgo_dft_energy_map.csv'

    ccs_df = pd.read_csv(ccs_file)
    energies_df = pd.read_csv(energies_file)
    ccs_df['cycles'] = energies_df['cycle']
    ccs_df['geometry'] = energies_df['geometry']
    ccs_df['first_dft_energy'] = energies_df['first_dft_energy']
    ccs_df = ccs_df.rename(columns={'cycles': 'cycle'})
    ccs_df.to_csv(f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_ccs_30dgo.csv', index=False)

import glob
import pandas as pd

#inchikeys = ['<KEY>','<KEY>','<KEY>',
#             '<KEY>KMPTIC-UHFFFAOYSA-N_-H','<KEY>','<KEY>',
#             'RWZYAGGXGHYGMB-UHFFFAOYSA-N_-H','<KEY>','<KEY>',
#             'VQAYFKKCNSOZKM-IOSLPCCCSA-N_+Na','<KEY>','<KEY>']
#molid = ['16','25','11','22','10','06','21','03','24','14','17','12']
inchikeys = ['<KEY>', '<KEY>', '<KEY>',
             '<KEY>', '<KEY>', '<KEY>']
molid = ['05','02','28',
         '19','18','04']


for ID in molid:
    ccs_file = f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_30dgo_ccs.csv'
    energies_file = f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_30dgo_dft_energy_map.csv'

    ccs_df = pd.read_csv(ccs_file)
    energies_df = pd.read_csv(energies_file)
    ccs_df['cycles'] = energies_df['cycle']
    ccs_df['geometry'] = energies_df['geometry']
    ccs_df['first_dft_energy'] = energies_df['first_dft_energy']
    ccs_df = ccs_df.rename(columns={'cycles': 'cycle'})
    ccs_df.to_csv(f'~/Documents/excel-and-data/conformer_ccs/dgo_30/multconformer_ccs/molid{ID}_ccs_30dgo.csv', index=False)
#inchikeys = ['<KEY>','<KEY>','<KEY>', #             '<KEY>KMPTIC-UHFFFAOYSA-N_-H','<KEY>','<KEY>', #             'RWZYAGGXGHYGMB-UHFFFAOYSA-N_-H','<KEY>','<KEY>', #             'VQAYFKKCNSOZKM-IOSLPCCCSA-N_+Na','<KEY>','<KEY>'] #molid = ['16','25','11','22','10','06','21','03','24','14','17','12']