Table 2. All LJ SMIRKS Types Adjusted in the Training of Sage 2.0.0, along with Descriptions of the Chemical Contexts They Describea.
| refit SMIRKS type | description |
|---|---|
| [#1:1]-[#6X4] | hydrogen attached to tetravalent carbon |
| [#1:1]-([#6X4])-[#7,#8,#9,#16,#17,#35] | hydrogen attached to tetravalent carbon attached to an electronegative atom |
| [#1:1]-[#6X3] | hydrogen attached to trivalent carbon |
| [#1:1]-[#6X3]∼[#7,#8,#9,#16,#17,#35] | hydrogen attached to trivalent carbon attached to an electronegative atom |
| [#1:1]-[#6X3](∼[#7,#8,#9,#16,#17,#35])∼[#7,#8,#9,#16,#17,#35] | hydrogen attached to trivalent carbon attached to two electronegative atoms |
| [#1:1]-[#7] | hydrogen attached to nitrogen |
| [#1:1]-[#8] | hydrogen attached to oxygen |
| [#6:1] | Generic carbon |
| [#6X4:1] | tetravalent carbon |
| [#8:1] | generic oxygen |
| [#8X2H0+0:1] | divalent oxygen with no hydrogens attached |
| [#8X2H1+0:1] | divalent oxygen with one hydrogen attached |
| [#7:1] | generic nitrogen |
| [#17:1] | generic chlorine |
| [#35:1] | generic bromine |
a
LJ ϵ and σ are adjusted for each of these types.