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constants.py
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constants.py
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systems = """./a-bam-p
./a-bam-s
./a-but-p
./a-but-s
./a-cbu-p
./a-chp-p
./a-cbu-s
./a-chp-s
./a-cpe-p
./a-coc-p
./a-coc-s
./a-cpe-s
./a-hep-p
./a-ham-s
./a-ham-p
./a-hep-s
./a-hp6-p
./a-hex-p
./a-hex-s
./a-hp6-s
./a-hx2-p
./a-hpa-s
./a-hpa-p
./a-hx2-s
./a-mba-p
./a-hx3-s
./a-hx3-p
./a-mba-s
./a-mhp-p
./a-mha-p
./a-mha-s
./a-mhp-s
./a-nmh-p
./a-nmb-p
./a-nmb-s
./a-nmh-s
./a-oct-p
./a-oam-p
./a-oam-s
./a-oct-s
./a-pnt-p
./a-pam-p
./a-pam-s
./a-pnt-s
./b-ben-s
./a-xxxx-s
./b-ben-p
./b-cbu-p
./b-cbu-s
./b-chp-s
./b-chp-p
./b-coc-s
./b-coc-p
./b-cpe-s
./b-cpe-p
./b-ham-s
./b-ham-p
./b-hep-s
./b-hep-p
./b-hex-p
./b-hex-s
./b-m4c-s
./b-m4c-p
./b-m4t-p
./b-m4t-s
./b-mch-s
./b-mha-s
./b-mha-p
./b-mch-p
./b-mo3-s
./b-mo4-p
./b-mo4-s
./b-mo3-p
./b-mp3-s
./b-mp4-s
./b-mp4-p
./b-mp3-p
./b-oam-s
./b-pb3-s
./b-pb3-p
./b-oam-p
./b-pb4-s
./b-pha-s
./b-pb4-p
./b-pha-p
./b-pnt-s
./b-pnt-p"""
systems = systems.split("\n")
systems = [i[2:] for i in systems]
systems = [i for i in systems if "xxxx" not in i]
experimental_deltaG = """a-bam -1.58 0.02
a-nmb -1.69 0.02
a-mba -1.76 0.02
a-pam -2.72 0.00
a-ham -3.53 0.00
a-nmh -3.52 0.01
a-mha -3.60 0.00
a-hpa -4.14 0.00
a-mhp -4.17 0.00
a-oam -4.61 0.01
b-ham -2.49 0.08
b-mha -2.56 0.07
b-oam -3.59 0.12
a-cbu -2.02 0.02
a-cpe -2.13 0.02
a-chp -2.51 0.06
a-coc -3.23 1.14
b-cbu -1.55 0.17
b-cpe -3.05 0.01
b-mch -4.18 0.01
b-m4c -4.32 0.01
b-m4t -4.54 0.01
b-chp -4.56 0.01
b-coc -4.97 0.04
a-but -1.51 0.04
a-pnt -2.60 0.01
a-hex -3.38 0.01
a-hx2 -3.34 0.01
a-hx3 -3.01 0.01
a-hep -3.99 0.01
a-hp6 -3.60 0.00
a-oct -4.62 0.02
b-pnt -1.27 0.32
b-hex -2.28 0.03
b-hep -3.39 0.18
b-ben -1.64 0.02
b-pha -1.70 0.05
b-mp3 -1.46 0.04
b-mp4 -2.19 0.01
b-mo3 -2.16 0.01
b-mo4 -2.51 0.01
b-pb3 -3.52 0.01
b-pb4 -3.60 0.02"""
experimental_deltaH = """a-bam -2.17 0.05
a-nmb -2.57 0.06
a-mba -2.68 0.07
a-pam -3.28 0.02
a-ham -4.19 0.02
a-nmh -4.20 0.08
a-mha -4.28 0.02
a-hpa -4.66 0.02
a-mhp -4.74 0.02
a-oam -5.46 0.03
b-ham 0.60 0.05
b-mha 0.47 0.03
b-oam -0.48 0.03
a-cbu -2.75 0.05
a-cpe -2.74 0.02
a-chp -2.99 0.23
a-coc -0.93 0.32
b-cbu 0.88 0.17
b-cpe -1.09 0.01
b-mch -2.29 0.03
b-m4c -2.27 0.01
b-m4t -2.17 0.02
b-chp -2.96 0.01
b-coc -3.92 0.06
a-but -2.53 0.12
a-pnt -2.75 0.01
a-hex -3.40 0.02
a-hx2 -4.12 0.06
a-hx3 -3.36 0.05
a-hep -4.19 0.09
a-hp6 -4.48 0.02
a-oct -4.89 0.03
b-pnt 1.89 0.53
b-hex 1.31 0.04
b-hep 0.42 0.04
b-ben -2.51 0.08
b-pha -1.79 0.11
b-mp3 -2.75 0.13
b-mp4 -2.89 0.05
b-mo3 -2.93 0.03
b-mo4 -1.96 0.01
b-pb3 -2.25 0.01
b-pb4 -2.82 0.01"""
chemical_types = {
'aliphatic_ammoniums': ['a-bam', 'a-nmb', 'a-mba', 'a-pam', 'a-ham', 'a-nmh', 'a-mha', 'a-hpa', 'a-mhp', 'a-oam', 'b-ham', 'b-mha', 'b-oam'],
'cyclic_alcohols': ['a-cbu', 'a-cpe', 'a-chp', 'a-coc', 'b-cbu', 'b-cpe', 'b-mch', 'b-m4c', 'b-m4t', 'b-chp', 'b-coc'],
'aliphatic_carboxylates': ['a-but', 'a-pnt', 'a-hex', 'a-hx2', 'a-hx3', 'a-hep', 'a-hp6', 'a-oct', 'b-pnt', 'b-hex', 'b-hep', 'b-ben',
'b-pha', 'b-mp3', 'b-mp4', 'b-mo3', 'b-mo4', 'b-pb3', 'b-pb4'],
}
guest_types = {}
for k, v in chemical_types.items():
for i in v:
guest_types[i] = k
colors = {'aliphatic_ammoniums': 'darkorange',
'cyclic_alcohols': 'cornflowerblue',
'aliphatic_carboxylates': 'purple'
}