We had a meeting with @tfmFerreira and decided to make names and fragments looking like this:
# beginning of N-chain
M_N1C1O1_M:
ATOMNAME: OF
FRAGMENT: fa
SMILEIDX: 18
M_N1C1_M:
ATOMNAME: C1F
FRAGMENT: fa
SMILEIDX: 17
M_N1C2_M:
ATOMNAME: C2F
FRAGMENT: fa
SMILEIDX: 16
M_N1C2H1_M:
ATOMNAME: H2F
FRAGMENT: fa
M_N1C2H2_M:
ATOMNAME: H2G
FRAGMENT: fa
M_N1C3_M:
ATOMNAME: C3F
FRAGMENT: fa
SMILEIDX: 15
M_N1C3H1_M:
ATOMNAME: H3F
FRAGMENT: fa
M_N1C3H2_M:
ATOMNAME: H3G
FRAGMENT: fa
M_N1C4_M:
ATOMNAME: C4F
FRAGMENT: fa
SMILEIDX: 14
M_N1C4H1_M:
ATOMNAME: H4F
FRAGMENT: fa
M_N1C4H2_M:
ATOMNAME: H4G
FRAGMENT: fa
M_N1C5_M:
ATOMNAME: C5F
FRAGMENT: fa
SMILEIDX: 13
M_N1C5H1_M:
ATOMNAME: H5F
FRAGMENT: fa
M_N1C5H2_M:
ATOMNAME: H5G
FRAGMENT: fa
M_N1C6_M:
ATOMNAME: C6F
FRAGMENT: fa
SMILEIDX: 12
M_N1C6H1_M:
ATOMNAME: H6F
FRAGMENT: fa
M_N1C6H2_M:
ATOMNAME: H6G
FRAGMENT: fa
M_N1C7_M:
ATOMNAME: C7F
FRAGMENT: fa
SMILEIDX: 11
M_N1C7H1_M:
ATOMNAME: H7F
FRAGMENT: fa
M_N1C7H2_M:
ATOMNAME: H7G
FRAGMENT: fa
M_N1C8_M:
ATOMNAME: C8F
FRAGMENT: fa
SMILEIDX: 10
M_N1C8H1_M:
ATOMNAME: H8F
FRAGMENT: fa
M_N1C8H2_M:
ATOMNAME: H8G
FRAGMENT: fa
M_N1C9_M:
ATOMNAME: C9F
FRAGMENT: fa
SMILEIDX: 9
M_N1C9H1_M:
ATOMNAME: H9F
FRAGMENT: fa
M_N1C9H2_M:
ATOMNAME: H9G
FRAGMENT: fa
M_N1C10_M:
ATOMNAME: C10F
FRAGMENT: fa
SMILEIDX: 8
M_N1C10H1_M:
ATOMNAME: H10F
FRAGMENT: fa
M_N1C10H2_M:
ATOMNAME: H10G
FRAGMENT: fa
M_N1C11_M:
ATOMNAME: C11F
FRAGMENT: fa
SMILEIDX: 7
M_N1C11H1_M:
ATOMNAME: H11F
FRAGMENT: fa
M_N1C11H2_M:
ATOMNAME: H11G
FRAGMENT: fa
M_N1C12_M:
ATOMNAME: C12F
FRAGMENT: fa
SMILEIDX: 6
M_N1C12H1_M:
ATOMNAME: H12F
FRAGMENT: fa
M_N1C12H2_M:
ATOMNAME: H12G
FRAGMENT: fa
M_N1C13_M:
ATOMNAME: C13F
FRAGMENT: fa
SMILEIDX: 5
M_N1C13H1_M:
ATOMNAME: H13F
FRAGMENT: fa
M_N1C13H2_M:
ATOMNAME: H13G
FRAGMENT: fa
M_N1C14_M:
ATOMNAME: C14F
FRAGMENT: fa
SMILEIDX: 4
M_N1C14H1_M:
ATOMNAME: H14F
FRAGMENT: fa
M_N1C14H2_M:
ATOMNAME: H14G
FRAGMENT: fa
M_N1C15_M:
ATOMNAME: C15F
FRAGMENT: fa
SMILEIDX: 3
M_N1C15H1_M:
ATOMNAME: H15F
FRAGMENT: fa
M_N1C15H2_M:
ATOMNAME: H15G
FRAGMENT: fa
M_N1C16_M:
ATOMNAME: C16F
FRAGMENT: fa
SMILEIDX: 2
M_N1C16H1_M:
ATOMNAME: H16F
FRAGMENT: fa
M_N1C16H2_M:
ATOMNAME: H16G
FRAGMENT: fa
M_N1C17_M:
ATOMNAME: C17F
FRAGMENT: fa
SMILEIDX: 1
M_N1C17H1_M:
ATOMNAME: H17F
FRAGMENT: fa
M_N1C17H2_M:
ATOMNAME: H17G
FRAGMENT: fa
M_N1C18_M:
ATOMNAME: C18F
FRAGMENT: fa
SMILEIDX: 0
M_N1C18H1_M:
ATOMNAME: H18F
FRAGMENT: fa
M_N1C18H2_M:
ATOMNAME: H18G
FRAGMENT: fa
M_N1C18H3_M:
ATOMNAME: H18H
FRAGMENT: fa
# end of N-chain
M_G3_M: # M_C1_M
ATOMNAME: C1S
FRAGMENT: sphingosine
SMILEIDX: 21
M_G3H1_M:
ATOMNAME: H1S
FRAGMENT: sphingosine
M_G3H2_M:
ATOMNAME: H1T
FRAGMENT: sphingosine
M_G2_M: # M_C2_M
ATOMNAME: C2S
FRAGMENT: sphingosine
SMILEIDX: 20
M_G2H1_M:
ATOMNAME: H2S
FRAGMENT: sphingosine
M_N1_M:
ATOMNAME: NF
FRAGMENT: sphingosine
SMILEIDX: 19
M_N1H1_M:
ATOMNAME: HNF
FRAGMENT: sphingosine
M_G2C1_M: # M_C3_M
ATOMNAME: C3S
FRAGMENT: sphingosine
SMILEIDX: 33
M_G2C1H1_M: # ...
ATOMNAME: H3S
FRAGMENT: sphingosine
M_G2C1O1_M: # M_C3O1_M
ATOMNAME: O3
FRAGMENT: sphingosine
SMILEIDX: 49
M_G2C1O1H1_M: # M_C3O1H1_M
ATOMNAME: HO3
FRAGMENT: sphingosine
M_G2C2_M: # M_C4_M
ATOMNAME: C4S
FRAGMENT: sphingosine
SMILEIDX: 34
M_G2C2H1_M:
ATOMNAME: H4S
FRAGMENT: sphingosine
M_G2C3_M: # M_C5_M
ATOMNAME: C5S
FRAGMENT: sphingosine
SMILEIDX: 35
M_G2C3H1_M:
ATOMNAME: H5S
FRAGMENT: sphingosine
M_G2C4_M:
ATOMNAME: C6S
FRAGMENT: sphingosine
SMILEIDX: 36
M_G2C4H1_M:
ATOMNAME: H6S
FRAGMENT: sphingosine
M_G2C4H2_M:
ATOMNAME: H6T
FRAGMENT: sphingosine
M_G2C5_M:
ATOMNAME: C7S
FRAGMENT: sphingosine
SMILEIDX: 37
M_G2C5H1_M:
ATOMNAME: H7S
FRAGMENT: sphingosine
M_G2C5H2_M:
ATOMNAME: H7T
FRAGMENT: sphingosine
M_G2C6_M:
ATOMNAME: C8S
FRAGMENT: sphingosine
SMILEIDX: 38
M_G2C6H1_M:
ATOMNAME: H8S
FRAGMENT: sphingosine
M_G2C6H2_M:
ATOMNAME: H8T
FRAGMENT: sphingosine
M_G2C7_M:
ATOMNAME: C9S
FRAGMENT: sphingosine
SMILEIDX: 39
M_G2C7H1_M:
ATOMNAME: H9S
FRAGMENT: sphingosine
M_G2C7H2_M:
ATOMNAME: H9T
FRAGMENT: sphingosine
M_G2C8_M:
ATOMNAME: C10S
FRAGMENT: sphingosine
SMILEIDX: 40
M_G2C8H1_M:
ATOMNAME: H10S
FRAGMENT: sphingosine
M_G2C8H2_M:
ATOMNAME: H10T
FRAGMENT: sphingosine
M_G2C9_M:
ATOMNAME: C11S
FRAGMENT: sphingosine
SMILEIDX: 41
M_G2C9H1_M:
ATOMNAME: H11S
FRAGMENT: sphingosine
M_G2C9H2_M:
ATOMNAME: H11T
FRAGMENT: sphingosine
M_G2C10_M:
ATOMNAME: C12S
FRAGMENT: sphingosine
SMILEIDX: 42
M_G2C10H1_M:
ATOMNAME: H12S
FRAGMENT: sphingosine
M_G2C10H2_M:
ATOMNAME: H12T
FRAGMENT: sphingosine
M_G2C11_M:
ATOMNAME: C13S
FRAGMENT: sphingosine
SMILEIDX: 43
M_G2C11H1_M:
ATOMNAME: H13S
FRAGMENT: sphingosine
M_G2C11H2_M:
ATOMNAME: H13T
FRAGMENT: sphingosine
M_G2C12_M:
ATOMNAME: C14S
FRAGMENT: sphingosine
SMILEIDX: 44
M_G2C12H1_M:
ATOMNAME: H14S
FRAGMENT: sphingosine
M_G2C12H2_M:
ATOMNAME: H14T
FRAGMENT: sphingosine
M_G2C13_M:
ATOMNAME: C15S
FRAGMENT: sphingosine
SMILEIDX: 45
M_G2C13H1_M:
ATOMNAME: H15S
FRAGMENT: sphingosine
M_G2C13H2_M:
ATOMNAME: H15T
FRAGMENT: sphingosine
M_G2C14_M:
ATOMNAME: C16S
FRAGMENT: sphingosine
SMILEIDX: 46
M_G2C14H1_M:
ATOMNAME: H16S
FRAGMENT: sphingosine
M_G2C14H2_M:
ATOMNAME: H16T
FRAGMENT: sphingosine
M_G2C15_M:
ATOMNAME: C17S
FRAGMENT: sphingosine
SMILEIDX: 47
M_G2C15H1_M:
ATOMNAME: H17S
FRAGMENT: sphingosine
M_G2C15H2_M:
ATOMNAME: H17T
FRAGMENT: sphingosine
M_G2C16_M:
ATOMNAME: C18S
FRAGMENT: sphingosine
SMILEIDX: 48
M_G2C16H1_M:
ATOMNAME: H18S
FRAGMENT: sphingosine
M_G2C16H2_M:
ATOMNAME: H18T
FRAGMENT: sphingosine
M_G2C16H3_M:
ATOMNAME: H18U
FRAGMENT: sphingosine
# headgroup
M_G3O1_M:
ATOMNAME: O11
FRAGMENT: headgroup
SMILEIDX: 22
M_G3P2_M:
ATOMNAME: P
FRAGMENT: headgroup
SMILEIDX: 23
M_G3P2O1_M:
ATOMNAME: O14
FRAGMENT: headgroup
SMILEIDX: 24
M_G3P2O2_M:
ATOMNAME: O13
FRAGMENT: headgroup
SMILEIDX: 25
M_G3O3_M:
ATOMNAME: O12
FRAGMENT: headgroup
SMILEIDX: 26
M_G3C4_M:
ATOMNAME: C11
FRAGMENT: headgroup
SMILEIDX: 27
M_G3C4H1_M:
ATOMNAME: H11A
FRAGMENT: headgroup
M_G3C4H2_M:
ATOMNAME: H11B
FRAGMENT: headgroup
M_G3C5_M:
ATOMNAME: C12
FRAGMENT: headgroup
SMILEIDX: 28
M_G3C5H1_M:
ATOMNAME: H12A
FRAGMENT: headgroup
M_G3C5H2_M:
ATOMNAME: H12B
FRAGMENT: headgroup
M_G3N6_M:
ATOMNAME: N
FRAGMENT: headgroup
SMILEIDX: 29
M_G3N6C1_M:
ATOMNAME: C13
FRAGMENT: headgroup
SMILEIDX: 32
M_G3N6C1H1_M:
ATOMNAME: H13A
FRAGMENT: headgroup
M_G3N6C1H2_M:
ATOMNAME: H13B
FRAGMENT: headgroup
M_G3N6C1H3_M:
ATOMNAME: H13C
FRAGMENT: headgroup
M_G3N6C2_M:
ATOMNAME: C14
FRAGMENT: headgroup
SMILEIDX: 31
M_G3N6C2H1_M:
ATOMNAME: H14A
FRAGMENT: headgroup
M_G3N6C2H2_M:
ATOMNAME: H14B
FRAGMENT: headgroup
M_G3N6C2H3_M:
ATOMNAME: H14C
FRAGMENT: headgroup
M_G3N6C3_M:
ATOMNAME: C15
FRAGMENT: headgroup
SMILEIDX: 30
M_G3N6C3H1_M:
ATOMNAME: H15A
FRAGMENT: headgroup
M_G3N6C3H2_M:
ATOMNAME: H15B
FRAGMENT: headgroup
M_G3N6C3H3_M:
ATOMNAME: H15C
FRAGMENT: headgroup
We had a meeting with @tfmFerreira and decided to make names and fragments looking like this: