Hi Guys:
Following Noel's post:
http://baoilleach.blogspot.com/2012/03/it-all-adds-up-to-new-descriptor.html
I've developed a melting point model that can be used in OpenBabel - test-set
R2: 0.67, AAE: 43.6, and RMSE: 58.1 - see attached for plugin file.
Details can be found here:
http://onschallenge.wikispaces.com/MeltingPointModel011
Thanks,
Andy
Andrew SID LangProfessor of MathematicsGC1E08Oral Roberts UniversityTulsa,
OK74171
#######################################################################
# An Open Notebook Science Project: Celcius Melting Point Model
# This model and the data upon which it is built is released under a CC0
license
######################################################################
# mpC Atomic Contributions
# Authors: Jean-Claude Bradley, Evan M. Curtin, William J. Griffiths, Andrew
S.I.D. Lang, Antony J. Williams
# ref. ONSMP011 http://onschallenge.wikispaces.com/MeltingPointModel011
######################################################################
;hydrogen
[*] -18.0625
[#6] -11.2759
[#1] 0
[#5] -8.9526
[#14] -36.3247
[#15] -32.5703
[#16] 6.6491
[#50] 0
[#7] 33.4451
[O][CX4] 12.9087
[O]c 23.4946
[O][#5] 53.7113
[O][#14] 0
[O][#15] 32.5693
[O][#33] 0
[O][#50] 0
[O][#7] 48.4732
[O]C=[#6] 6.1792
[O]C=[#7] 0
[O]C=O 49.9345
[O]C=S 0
[O]O 30.3208
[O]S 45.4267
;heavy
[*] 0
[#9-0] -15.1652
[#17-0] -8.2474
[#35-0] 1.7769
[#53-0] 14.7849
[#9-*] 0
[#17-*] 0
[#35-*] 0
[#53-*] 0
[#53+*] 0
[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] 18.8429
[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg] 0
[#6] 35.58
[CH4] 0
[CH2](C)C 0
[CH](C)(C)C 0
[C](C)(C)(C)C 40.6756
[CH3][O,N,F,Cl,Br,#15,#16,#53;!a] 0
[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] 0
[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] 0
[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] 32.7423
[C]=[A!#6] 20.0859
[CH2]=C -14.8342
[CH1](=C)A 15.5423
[CH0](=C)(A)A 18.9085
[C](=C)=C -3.3875
[CX2]#A 8.0109
[CH3]c 0
[CH3][a!#6] 0
[CH2X4]a 0
[CHX4]a 0
[CH0X4]a 28.7227
[c][#5,#14,#15,#33,#34,#50,#80] 26.2477
[c][#9] 19.5553
[c][#17] 25.4033
[c][#35] 24.7084
[c][#53] 9.9434
[cH] 11.7097
[c](:a)(:a):a 22.1013
[c](:a)(:a)-a 18.1647
[c](:a)(:a)-C 17.1111
[c](:a)(:a)-N 21.1893
[c](:a)(:a)-O 23.4431
[c](:a)(:a)-S 16.6318
[c](:a)(:a)=C 31.0798
[c](:a)(:a)=N 42.2885
[c](:a)(:a)=O 35.3317
[C](=C)(a)A 18.2174
[C](=C)(c)a 16.8896
[CH](=C)a 25.859
[C]=c 0
[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53;!#1] 0
[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 21.8597
[#7] -17.0445
[N](-*)(-*)-* 13.8748
[N](-*)=* 7.5528
[N]#* 0
[N](-*)(=*)=* 19.0463
[N](=*)#* 0
[N]1(-*)-*-*1 8.0119
[NH](-*)-* -6.3831
[NH]1-*-*1 0
[NH]=* -22.7814
[NH2]-* -23.8964
[N+](-*)(-*)(-*)-* 0
[N+](-*)(-*)=* 0
[N+](-*)#* 0
[NH+](-*)(-*)-* 0
[NH+](-*)=* 0
[NH2+](-*)-* 0
[NH2+]=* 0
[NH3+]-* 0
[n](:*):* 0
[n](:*)(:*):* 0
[n](-*)(:*):* 0
[n](=*)(:*):* 0
[nH](:*):* 0
[n+](:*)(:*):* 0
[n+](-*)(:*):* 0
[nH+](:*):* 0
[NH2+0]a -37.5079
[NH+0](a)a -9.9433
[NH+0]=a -34.7115
[N+0](=a)a 0
[N+0](a)(a)a 0
[N+0]#A 13.7849
[NH3+*] 0
[NH2+*] 0
[NH+*] 0
[n+0] 15.7532
[n+*] 0
[NH0+*](A)(A)(A)A 96.6616
[NH0+*](=A)(A)a 0
[NH0+*](=[#6])=[#7] 0
[N+*]#A 0
[N-*] 0
[N+*](=[N-*])=N 0
[#8] 0
[O](-*)-* 0
[O]1-*-*1 0
[O]=* 10.8022
[OH]-* 0
[O-]-* 0
[o](:*):* 0
[o] 0.3841
[OH] -5.5161
[OH2] 0
[O](C)C -8.8864
[OH0](C)[A!#6] -6.4076
[OH0]([A!#6])[A!#6] -1.3908
[O]([A;!#1])a -4.779
[O](a)a -12.2891
[O]=[#8] 0
[O]=[#7] 0
[OX1-*][#7] 0
[OX1-*][#16] 0
[OX1-*][#15;#33;#43;#53] 0
[O]=c 0
[O]=[CH0](C)[A;!6] 0.7247
[O]=[CH]N -2.5221
[O]=[CH]O -27.0352
[O]=[CH2] 0
[O]=[CX2]=O 0
[O]=[CH]c 8.94
[O]=C(c)c 5.3417
[O]=[CH0](C)[a!#6] 8.3183
[O]=C([a!#6])[a!#6] 0
[O-1]C(=O) 0
[#15] 0
[P](-*)(-*)-* 6.6888
[P](-*)=* 0
[P](-*)(-*)(-*)=* 10.8467
[PH](-*)(-*)=* 0
[S](-*)-* 0
[S]=* 0
[S](-*)(-*)=* 0
[S](-*)(-*)(=*)=* 0
[SH]-* 0
[s](:*):* 0
[s](=*)(:*):* 0
[S-0] 8.4987
[S-*] 0
[S+*] 0
[s] 2.1936------------------------------------------------------------------------------
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