Training set molecules

From Hyesu’s summary:

	SMIRNOFF99Frosst	Parsley 1.2	Parsley 1.3

	SMIRNOFF99Frosst	Parsley 1.2	Parsley 1.3
a30 `[:1]~[#16X4:2]~[:3]`	109.5 / 140.0	104.2 / 201.1	99.1 / 220.7
a31 `[:1]-[#16X4,#16X3+0:2]-[:3]`	109.5 / 120.0	96.3 / 152.3	89.8 / 188.4

*equilibrium angle (degree) / force constant (kcal/mol)

QCA optimization datasets for generation 2 training are:

datasets = [

'OpenFF Gen 2 Opt Set 1 Roche',
'OpenFF Gen 2 Opt Set 2 Coverage',
'OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy',
'OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy',
'OpenFF Gen 2 Opt Set 5 Bayer']

Among these datasets

some molecules (excluding conformers) matching

a30:[:1]~[#16X4:2]~[:3]
a31:[:1]-[#16X4,#16X3+0:2]-[:3]

and showing a wide spectrum of angle values are listed below

(for full list of matching molecules and angles, here is a notebook)

a30

Range is from 97-127 degrees

100 to 120 deg.

100 to 120 deg.
a30 (9, 23, 19) 101.87 a30 (9, 23, 20) 105.98 a30 (15, 24, 21) 100.33 a30 (15, 24, 22) 97.51 a30 (17, 23, 19) 108.32 a30 (17, 23, 20) 109.82 a30 (18, 24, 21) 111.69 a30 (18, 24, 22) 111.45 a30 (19, 23, 20) 124.09 a30 (21, 24, 22) 126.53 `optgeo_OpenFF_Gen_2_Opt_Set_5_Bayer-157`
a30 (5, 7, 6) 102.12 a30 (3, 7, 6) 110.92 a30 (4, 7, 6) 123.45 `optgeo_OpenFF_Gen_2_Opt_Set_2_Coverage-1`

a31

Range is from 80 to 115 degrees

80 deg.	90 deg.	100+ deg.

80 deg.	90 deg.	100+ deg.
a31 (20, 37, 23) 79.83 `optgeo_OpenFF_Gen_2_Opt_Set_5_Bayer-144`	a31 (1, 9, 5) 93.28285272411962 `optgeo_OpenFF_Gen_2_Opt_Set_2_Coverage-1` a31 (13, 20, 15) 91.41732991610797 `optgeo_OpenFF_Gen_2_Opt_Set_4_eMolecules_Discrepancy-15` a31 (10, 22, 15) 94.85743954976877 `optgeo_OpenFF_Gen_2_Opt_Set_4_eMolecules_Discrepancy-15`	a31 (9, 14, 11) 102.40121164317542 `optgeo_OpenFF_Gen_2_Opt_Set_1_Roche-5` a31 (9, 16, 14) 103.54432532273637 `optgeo_OpenFF_Gen_2_Opt_Set_4_eMolecules_Discrepancy-43` a31 (5, 13, 8) 99.96229326353198 a31 (6, 14, 7) 103.11892086816074 `optgeo_OpenFF_Gen_2_Opt_Set_5_Bayer-063` a31 (10, 26, 11) 106.8675937259075 `optgeo_OpenFF_Gen_2_Opt_Set_5_Bayer-156` a31 (3, 7, 4) 102.71334771318287 a31 (3, 7, 5) 100.36274155448749 a31 (4, 7, 5) 115.10955833869963 `optgeo_OpenFF_Gen_2_Opt_Set_2_Coverage-1`