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test: New test implemented. Check that R, Q, subgroup number and main…
… group number are equal as the original Tables. Also test implemented to check that all possible ch2 and ch hideouts were considered
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252 changes: 126 additions & 126 deletions
252
...csv/mod_unifac_do/dortmund_sub_groups.csv → tests/original_dortmund.csv
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,126 +1,126 @@ | ||
| No.|Subgroup Name|Main Group No.|Main Group Name|R|Q | ||
| 1|CH3|1|CH2|0.6325|1.0608 | ||
| 2|CH2|1|CH2|0.6325|0.7081 | ||
| 3|CH|1|CH2|0.6325|0.3554 | ||
| 4|C|1|CH2|0.6325|0 | ||
| 5|CH2=CH|2|C=C|1.2832|1.6016 | ||
| 6|CH=CH|2|C=C|1.2832|1.2489 | ||
| 7|CH2=C|2|C=C|1.2832|1.2489 | ||
| 8|CH=C|2|C=C|1.2832|0.8962 | ||
| 9|ACH|3|ACH|0.3763|0.4321 | ||
| 10|AC|3|ACH|0.3763|0.2113 | ||
| 11|ACCH3|4|ACCH2|0.91|0.949 | ||
| 12|ACCH2|4|ACCH2|0.91|0.7962 | ||
| 13|ACCH|4|ACCH2|0.91|0.3769 | ||
| 14|OH (P)|5|OH|1.2302|0.8927 | ||
| 15|CH3OH|6|CH3OH|0.8585|0.9938 | ||
| 16|H2O|7|H2O|1.7334|2.4561 | ||
| 17|ACOH|8|ACOH|1.08|0.975 | ||
| 18|CH3CO|9|CH2CO|1.7048|1.67 | ||
| 19|CH2CO|9|CH2CO|1.7048|1.5542 | ||
| 20|CHO|10|CHO|0.7173|0.771 | ||
| 21|CH3COO|11|CCOO|1.27|1.6286 | ||
| 22|CH2COO|11|CCOO|1.27|1.4228 | ||
| 23|HCOO|12|HCOO|1.9|1.8 | ||
| 24|CH3O|13|CH2O|1.1434|1.6022 | ||
| 25|CH2O|13|CH2O|1.1434|1.2495 | ||
| 26|CHO|13|CH2O|1.1434|0.8968 | ||
| 27|THF|43|CY-CH2O|1.7023|1.8784 | ||
| 28|CH3NH2|14|CH2NH2|1.6607|1.6904 | ||
| 29|CH2NH2|14|CH2NH2|1.6607|1.3377 | ||
| 30|CHNH2|14|CH2NH2|1.6607|0.985 | ||
| 31|CH3NH|15|CH2NH|1.368|1.4332 | ||
| 32|CH2NH|15|CH2NH|1.368|1.0805 | ||
| 33|CHNH|15|CH2NH|1.368|0.7278 | ||
| 34|CH3N|16|(C)3N|1.0746|1.176 | ||
| 35|CH2N|16|(C)3N|1.0746|0.824 | ||
| 36|ACNH2|17|ACNH2|1.1849|0.8067 | ||
| 37|AC2H2N|18|PYRIDINE|1.4578|0.9022 | ||
| 38|AC2HN|18|PYRIDINE|1.2393|0.633 | ||
| 39|AC2N|18|PYRIDINE|1.0731|0.353 | ||
| 40|CH3CN|19|CH2CN|1.5575|1.5193 | ||
| 41|CH2CN|19|CH2CN|1.5575|1.1666 | ||
| 42|COOH|20|COOH|0.8|0.9215 | ||
| 43|HCOOH|44|HCOOH|0.8|1.2742 | ||
| 44|CH2CL|21|CCL|0.9919|1.3654 | ||
| 45|CHCL|21|CCL|0.9919|1.0127 | ||
| 46|CCL|21|CCL|0.9919|0.66 | ||
| 47|CH2CL2|22|CCL2|1.8|2.5 | ||
| 48|CHCL2|22|CCL2|1.8|2.1473 | ||
| 49|CCL2|22|CCL2|1.8|1.7946 | ||
| 50|CHCL3|45|CHCL3|2.45|2.8912 | ||
| 51|CCL3|23|CCL3|2.65|2.3778 | ||
| 52|CCL4|24|CCL4|2.618|3.1836 | ||
| 53|ACCL|25|ACCL|0.5365|0.3177 | ||
| 54|CH3NO2|26|CNO2|2.644|2.5 | ||
| 55|CH2NO2|26|CNO2|2.5|2.304 | ||
| 56|CHNO2|26|CNO2|2.887|2.241 | ||
| 57|ACNO2|27|ACNO2|0.4656|0.3589 | ||
| 58|CS2|28|CS2|1.24|1.068 | ||
| 59|CH3SH|29|CH3SH|1.289|1.762 | ||
| 60|CH2SH|29|CH3SH|1.535|1.316 | ||
| 61|FURFURAL|30|FURFURAL|1.299|1.289 | ||
| 62|DOH|31|DOH|2.088|2.4 | ||
| 63|I|32|I|1.076|0.9169 | ||
| 64|BR|33|BR|1.209|1.4 | ||
| 65|CH=-C|34|C=-C|0.9214|1.3 | ||
| 66|C=-C|34|C=-C|1.303|1.132 | ||
| 67|DMSO|35|DMSO|3.6|2.692 | ||
| 68|ACRY|36|ACRY|1|0.92 | ||
| 69|CL-(C=C)|37|CLCC|0.5229|0.7391 | ||
| 70|C=C|2|C=C|1.2832|0.4582 | ||
| 71|ACF|38|ACF|0.8814|0.7269 | ||
| 72|DMF|39|DMF|2|2.093 | ||
| 73|HCON(..|39|DMF|2.381|1.522 | ||
| 74|CF3|40|CF2|1.284|1.266 | ||
| 75|CF2|40|CF2|1.284|1.098 | ||
| 76|CF|40|CF2|0.8215|0.5135 | ||
| 77|COO|41|COO|1.6|0.9 | ||
| 78|CY-CH2|42|CY-CH2|0.7136|0.8635 | ||
| 79|CY-CH|42|CY-CH2|0.3479|0.1071 | ||
| 80|CY-C|42|CY-CH2|0.347|0 | ||
| 81|OH (S)|5|OH|1.063|0.8663 | ||
| 82|OH (T)|5|OH|0.6895|0.8345 | ||
| 83|CY-CH2O|43|CY-CH2O|1.4046|1.4 | ||
| 84|TRIOXAN|43|CY-CH2O|1.0413|1.0116 | ||
| 85|CNH2|14|CH2NH2|1.6607|0.985 | ||
| 86|NMP|46|CY-CONC|3.981|3.2 | ||
| 87|NEP|46|CY-CONC|3.7543|2.892 | ||
| 88|NIPP|46|CY-CONC|3.5268|2.58 | ||
| 89|NTBP|46|CY-CONC|3.2994|2.352 | ||
| 91|CONH2|47|CONR|1.4515|1.248 | ||
| 92|CONHCH3|47|CONR|1.5|1.08 | ||
| 93|HCONHCH3|49|HCONR|2.4617|2.192 | ||
| 94|HCONHCH2|49|HCONR|2.4617|1.842 | ||
| 100|CONHCH2|47|CONR|1.5|1.08 | ||
| 101|AM(CH3)2|48|CONR2|2.4748|1.9643 | ||
| 102|AMCH3CH2|48|CONR2|2.2739|1.5754 | ||
| 103|AM(CH2)2|48|CONR2|2.0767|1.1866 | ||
| 104|AC2H2S|52|ACS|1.7943|1.34 | ||
| 105|AC2HS|52|ACS|1.6282|1.06 | ||
| 106|AC2S|52|ACS|1.4621|0.78 | ||
| 107|H2COCH|53|EPOXIDES|1.3601|1.8031 | ||
| 108|COCH|53|EPOXIDES|0.683|0.3418 | ||
| 109|HCOCH|53|EPOXIDES|0.9104|0.6538 | ||
| 110|(CH2)2SU|56|SULFONE|2.687|2.12 | ||
| 111|CH2SUCH|56|SULFONE|2.46|1.808 | ||
| 112|(CH3)2CB|55|CARBONAT|2.42|2.4976 | ||
| 113|(CH2)2CB|55|CARBONAT|2.42|2.0018 | ||
| 114|CH2CH3CB|55|CARBONAT|2.42|2.2497 | ||
| 119|H2COCH2|53|EPOXIDES|1.063|1.123 | ||
| 122|CH3S|61|CH2S|1.613|1.368 | ||
| 123|CH2S|61|CH2S|1.3863|1.06 | ||
| 124|CHS|61|CH2S|1.1589|0.748 | ||
| 153|H2COC|53|EPOXIDES|0.9104|0.6538 | ||
| 178|C3H2N2+|84|IMIDAZOL|1.3662|0.6797 | ||
| 179|BTI-|85|BTI|5.621|5.9463 | ||
| 184|C3H3N2+|84|IMIDAZOL|1.843|1.6997 | ||
| 189|C4H8N+|87|PYRROL|2.7867|2.7723 | ||
| 195|BF4-|89|BF4|3.9628|0.6214 | ||
| 196|C5H5N+|90|PYRIDIN|2.1094|2.5106 | ||
| 197|OTF-|91|OTF|3.371|2.0001 | ||
| 201|-S-S-|93|-S-S-|1.0678|2.244 | ||
| 209|SO4|98|SO4|0.9903|3.5249 | ||
| 210|HSO4|98|SO4|1.5654|3.8076 | ||
| 211|PF6|99|PF6|3.8183|3.6018 | ||
| 220|C5H4N+|90|PYRIDIN|2.4873|2.4457 | ||
| No.|Subgroup Name|Main Group No.|Main Group Name|R|Q | ||
| 1|CH3|1|CH2|0.6325|1.0608 | ||
| 2|CH2|1|CH2|0.6325|0.7081 | ||
| 3|CH|1|CH2|0.6325|0.3554 | ||
| 4|C|1|CH2|0.6325|0 | ||
| 5|CH2=CH|2|C=C|1.2832|1.6016 | ||
| 6|CH=CH|2|C=C|1.2832|1.2489 | ||
| 7|CH2=C|2|C=C|1.2832|1.2489 | ||
| 8|CH=C|2|C=C|1.2832|0.8962 | ||
| 9|ACH|3|ACH|0.3763|0.4321 | ||
| 10|AC|3|ACH|0.3763|0.2113 | ||
| 11|ACCH3|4|ACCH2|0.91|0.949 | ||
| 12|ACCH2|4|ACCH2|0.91|0.7962 | ||
| 13|ACCH|4|ACCH2|0.91|0.3769 | ||
| 14|OH (P)|5|OH|1.2302|0.8927 | ||
| 15|CH3OH|6|CH3OH|0.8585|0.9938 | ||
| 16|H2O|7|H2O|1.7334|2.4561 | ||
| 17|ACOH|8|ACOH|1.08|0.975 | ||
| 18|CH3CO|9|CH2CO|1.7048|1.67 | ||
| 19|CH2CO|9|CH2CO|1.7048|1.5542 | ||
| 20|CHO|10|CHO|0.7173|0.771 | ||
| 21|CH3COO|11|CCOO|1.27|1.6286 | ||
| 22|CH2COO|11|CCOO|1.27|1.4228 | ||
| 23|HCOO|12|HCOO|1.9|1.8 | ||
| 24|CH3O|13|CH2O|1.1434|1.6022 | ||
| 25|CH2O|13|CH2O|1.1434|1.2495 | ||
| 26|CH-O|13|CH2O|1.1434|0.8968 | ||
| 27|THF|43|CY-CH2O|1.7023|1.8784 | ||
| 28|CH3NH2|14|CH2NH2|1.6607|1.6904 | ||
| 29|CH2NH2|14|CH2NH2|1.6607|1.3377 | ||
| 30|CHNH2|14|CH2NH2|1.6607|0.985 | ||
| 31|CH3NH|15|CH2NH|1.368|1.4332 | ||
| 32|CH2NH|15|CH2NH|1.368|1.0805 | ||
| 33|CHNH|15|CH2NH|1.368|0.7278 | ||
| 34|CH3N|16|(C)3N|1.0746|1.176 | ||
| 35|CH2N|16|(C)3N|1.0746|0.824 | ||
| 36|ACNH2|17|ACNH2|1.1849|0.8067 | ||
| 37|AC2H2N|18|PYRIDINE|1.4578|0.9022 | ||
| 38|AC2HN|18|PYRIDINE|1.2393|0.633 | ||
| 39|AC2N|18|PYRIDINE|1.0731|0.353 | ||
| 40|CH3CN|19|CH2CN|1.5575|1.5193 | ||
| 41|CH2CN|19|CH2CN|1.5575|1.1666 | ||
| 42|COOH|20|COOH|0.8|0.9215 | ||
| 43|HCOOH|44|HCOOH|0.8|1.2742 | ||
| 44|CH2CL|21|CCL|0.9919|1.3654 | ||
| 45|CHCL|21|CCL|0.9919|1.0127 | ||
| 46|CCL|21|CCL|0.9919|0.66 | ||
| 47|CH2CL2|22|CCL2|1.8|2.5 | ||
| 48|CHCL2|22|CCL2|1.8|2.1473 | ||
| 49|CCL2|22|CCL2|1.8|1.7946 | ||
| 50|CHCL3|45|CHCL3|2.45|2.8912 | ||
| 51|CCL3|23|CCL3|2.65|2.3778 | ||
| 52|CCL4|24|CCL4|2.618|3.1836 | ||
| 53|ACCL|25|ACCL|0.5365|0.3177 | ||
| 54|CH3NO2|26|CNO2|2.644|2.5 | ||
| 55|CH2NO2|26|CNO2|2.5|2.304 | ||
| 56|CHNO2|26|CNO2|2.887|2.241 | ||
| 57|ACNO2|27|ACNO2|0.4656|0.3589 | ||
| 58|CS2|28|CS2|1.24|1.068 | ||
| 59|CH3SH|29|CH3SH|1.289|1.762 | ||
| 60|CH2SH|29|CH3SH|1.535|1.316 | ||
| 61|FURFURAL|30|FURFURAL|1.299|1.289 | ||
| 62|DOH|31|DOH|2.088|2.4 | ||
| 63|I|32|I|1.076|0.9169 | ||
| 64|BR|33|BR|1.209|1.4 | ||
| 65|CH=-C|34|C=-C|0.9214|1.3 | ||
| 66|C=-C|34|C=-C|1.303|1.132 | ||
| 67|DMSO|35|DMSO|3.6|2.692 | ||
| 68|ACRY|36|ACRY|1|0.92 | ||
| 69|CL-(C=C)|37|CLCC|0.5229|0.7391 | ||
| 70|C=C|2|C=C|1.2832|0.4582 | ||
| 71|ACF|38|ACF|0.8814|0.7269 | ||
| 72|DMF|39|DMF|2|2.093 | ||
| 73|HCON(..|39|DMF|2.381|1.522 | ||
| 74|CF3|40|CF2|1.284|1.266 | ||
| 75|CF2|40|CF2|1.284|1.098 | ||
| 76|CF|40|CF2|0.8215|0.5135 | ||
| 77|COO|41|COO|1.6|0.9 | ||
| 78|CY-CH2|42|CY-CH2|0.7136|0.8635 | ||
| 79|CY-CH|42|CY-CH2|0.3479|0.1071 | ||
| 80|CY-C|42|CY-CH2|0.347|0 | ||
| 81|OH (S)|5|OH|1.063|0.8663 | ||
| 82|OH (T)|5|OH|0.6895|0.8345 | ||
| 83|CY-CH2O|43|CY-CH2O|1.4046|1.4 | ||
| 84|TRIOXAN|43|CY-CH2O|1.0413|1.0116 | ||
| 85|CNH2|14|CH2NH2|1.6607|0.985 | ||
| 86|NMP|46|CY-CONC|3.981|3.2 | ||
| 87|NEP|46|CY-CONC|3.7543|2.892 | ||
| 88|NIPP|46|CY-CONC|3.5268|2.58 | ||
| 89|NTBP|46|CY-CONC|3.2994|2.352 | ||
| 91|CONH2|47|CONR|1.4515|1.248 | ||
| 92|CONHCH3|47|CONR|1.5|1.08 | ||
| 93|HCONHCH3|49|HCONR|2.4617|2.192 | ||
| 94|HCONHCH2|49|HCONR|2.4617|1.842 | ||
| 100|CONHCH2|47|CONR|1.5|1.08 | ||
| 101|AM(CH3)2|48|CONR2|2.4748|1.9643 | ||
| 102|AMCH3CH2|48|CONR2|2.2739|1.5754 | ||
| 103|AM(CH2)2|48|CONR2|2.0767|1.1866 | ||
| 104|AC2H2S|52|ACS|1.7943|1.34 | ||
| 105|AC2HS|52|ACS|1.6282|1.06 | ||
| 106|AC2S|52|ACS|1.4621|0.78 | ||
| 107|H2COCH|53|EPOXIDES|1.3601|1.8031 | ||
| 108|COCH|53|EPOXIDES|0.683|0.3418 | ||
| 109|HCOCH|53|EPOXIDES|0.9104|0.6538 | ||
| 110|(CH2)2SU|56|SULFONE|2.687|2.12 | ||
| 111|CH2SUCH|56|SULFONE|2.46|1.808 | ||
| 112|(CH3)2CB|55|CARBONAT|2.42|2.4976 | ||
| 113|(CH2)2CB|55|CARBONAT|2.42|2.0018 | ||
| 114|CH2CH3CB|55|CARBONAT|2.42|2.2497 | ||
| 119|H2COCH2|53|EPOXIDES|1.063|1.123 | ||
| 122|CH3S|61|CH2S|1.613|1.368 | ||
| 123|CH2S|61|CH2S|1.3863|1.06 | ||
| 124|CHS|61|CH2S|1.1589|0.748 | ||
| 153|H2COC|53|EPOXIDES|0.9104|0.6538 | ||
| 178|C3H2N2+|84|IMIDAZOL|1.3662|0.6797 | ||
| 179|BTI-|85|BTI|5.621|5.9463 | ||
| 184|C3H3N2+|84|IMIDAZOL|1.843|1.6997 | ||
| 189|C4H8N+|87|PYRROL|2.7867|2.7723 | ||
| 195|BF4-|89|BF4|3.9628|0.6214 | ||
| 196|C5H5N+|90|PYRIDIN|2.1094|2.5106 | ||
| 197|OTF-|91|OTF|3.371|2.0001 | ||
| 201|-S-S-|93|-S-S-|1.0678|2.244 | ||
| 209|SO4|98|SO4|0.9903|3.5249 | ||
| 210|HSO4|98|SO4|1.5654|3.8076 | ||
| 211|PF6|99|PF6|3.8183|3.6018 | ||
| 220|C5H4N+|90|PYRIDIN|2.4873|2.4457 |
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