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NMR prediction glitch found and fixed
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| from schrodinger import maestro | |
| pt = maestro.project_table_get() | |
| # rows may not in alphabetical order in some linux distributions. | |
| # so the outputfile and nmr_outputfile will mismatch. | |
| for row in pt.selected_rows: | |
| outputfile = open( row['s_m_title'] + "-opt_freq-conf-" + str(conf_num) + ".com", 'w' ) | |
| nmr_outputfile = open( row['s_m_title'] + "-nmr-conf-" + str(conf_num) + '.com', 'w' ) |
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