...
| Code Block |
|---|
CH4 ['a2', 'b83', 'n16', 'n2'] C2H6 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't3'] C3H8 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't3', 't4'] C4H10 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C5H12 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C6H14 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C7H16 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C3H6 ['a3', 'a4', 'a6', 'b1', 'b83', 'n16', 'n2', 't15', 't16'] C4H8 ['a2', 'a7', 'a9', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C5H10 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C6H12 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C7H14 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C8H16 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] C9H18 ['a1', 'a2', 'b1', 'b83', 'n16', 'n2', 't2', 't3', 't4'] |
Another subset with just a1(C-C-C) matching molecules
Removing CH4, C3H6, C4H8 from the set and with rest of the molecules that match to a1
Parameter | Initial values taken | Linear + cyclo alkanes | Cyclo alkanes only | Linear alkanes only | Std. dev. of the three | 1.3.0 for reference |
a1, angle, [*:1]-[#6X4:2]-[*:3] | 100 | 114.95 | 113.98 | 114.70 | 0.41 | 113.66 |
a1, k, [*:1]-[#6X4:2]-[*:3] | 90 | 91.75 | 96.28 | 100.85 | 3.71 | 99.23 |
Test fits with sulfonamide (optimizing only a30, a31)
...