Merge pull request #38 from ChEB-AI/feature-selfies-results-processing-improvements

process more SELFIES successfully, minor improvements to predictions

Author: sfluegel05

chebai/preprocessing/bin/graph/tokens.txt

@@ -0,0 +1,376 @@
+[C]
+[O]
+[N]
+*
+[S]
+[O-]
+[Cl]
+[Br]
+[Sn]
+[P]
+[N+]
+[F]
+[F+]
+[H]
+[Na+]
+[Te-]
+[V+]
+[O+]
+[Co-3]
+[Se]
+[Cl-]
+[I]
+[Au+3]
+[Sb]
+[Ca+2]
+[Si-]
+[Si]
+[Li+]
+[Co+]
+[Mg-2]
+[Re]
+[Zn]
+[H+]
+[Fe-]
+[Co-2]
+[Tc]
+[Tl]
+[N-]
+[Hg]
+[K+]
+[S+]
+[Mn]
+[Pt]
+[C-]
+[Mo-3]
+[Fe]
+[Cu-2]
+[Ru-2]
+[Ru-3]
+[B]
+[Ag+]
+[Pt-2]
+[Mo]
+[Al]
+[S-]
+[Fe-2]
+[W]
+[F-]
+[Ru]
+[Zn+2]
+[Al+3]
+[Sb-]
+[Mg+2]
+[B-]
+[Br-]
+[Mg]
+[B-2]
+[Mo+6]
+[Ar+]
+[U]
+[Al+]
+[As]
+[Ra]
+[Te]
+[Pb]
+[Zr]
+[Ni+2]
+[I+]
+[V]
+[P+]
+[He+2]
+[V-2]
+[Mo-4]
+[Bi-3]
+[Cr+3]
+[Co+3]
+[Se+]
+[Os]
+[As+]
+[Y+3]
+[Ag+2]
+[Hg+2]
+[Ta]
+[Ba+]
+[Cs+]
+[Au-]
+[La]
+[Mn+2]
+[Be+]
+[Ba]
+[Ni-2]
+[Se+2]
+[Fr-]
+[Cr-2]
+[Cd]
+[Pr+3]
+[Sn+]
+[I-]
+[La+2]
+[Fe+3]
+[Se-]
+[Co+2]
+[Li]
+[Bk]
+[Ca]
+[Ru+2]
+[Cr-3]
+[Cd+2]
+[Zn+]
+[Sb+]
+[Fe-3]
+[Ti+4]
+[O-2]
+[Cr-]
+[Sr+2]
+[Ir]
+[Au]
+[Ge-4]
+[Sn+2]
+[Cu+2]
+[P+2]
+[Bi+3]
+[Cr]
+[C+4]
+[Au+]
+[Po]
+[B+]
+[Ce-2]
+[W+5]
+[Gd+3]
+[Co]
+[Ba+2]
+[Cu+]
+[Mo-]
+[Bi]
+[Si+]
+[B+2]
+[Cu]
+[U+4]
+[Fe+2]
+[Ar]
+[Ni-]
+[Ge-]
+[Al-]
+[U+]
+[Rn]
+[Ds]
+[Ni]
+[Yb+3]
+[Ru+4]
+[Cu+3]
+[Lu+3]
+[Fe+]
+[C+]
+[Ga+3]
+[Rh-3]
+[Rh]
+[Ce]
+[Pb+2]
+[Ag-3]
+[Xe]
+[Au+2]
+[Sr]
+[Nb]
+[Mo+4]
+[Na]
+[Al-3]
+[Th]
+[Kr]
+[Pt+4]
+[Hg+]
+[W-]
+[Eu+3]
+[Cs-]
+[Mo-2]
+[Sc]
+[Ce+3]
+[Be]
+[Pb-2]
+[V+2]
+[Ca+]
+[Se-2]
+[In]
+[Cf]
+[V-]
+[Si+4]
+[Dy]
+[Cl+]
+[Sn+4]
+[N-3]
+[V+3]
+[He+]
+[P-]
+[Ge]
+[Pd]
+[Mo+3]
+[In+3]
+[Fe-4]
+[Eu+2]
+[Ho]
+[Hg-]
+[As+5]
+[K]
+[K-]
+[Tl+]
+[Mt]
+[Na-]
+[Br+]
+[Ac]
+[Ga]
+[N-2]
+[Eu]
+[Ir-2]
+[Gd]
+[Hf]
+[Ti]
+[Pb-]
+[Pd-2]
+[N+2]
+[Sn-]
+[S-2]
+[Rb]
+[Si-4]
+[P-3]
+[Hs]
+[As+2]
+[Cd-2]
+[Bi+]
+[Db]
+[Ag-2]
+[Sn-2]
+[H-]
+[Sm]
+[V+4]
+[Os+4]
+[At]
+[Rf]
+[Au-3]
+[Ir+3]
+[As-]
+[He]
+[Be+2]
+[Cr-4]
+[Cn]
+[W-4]
+[U+2]
+[Be-]
+[Pt+2]
+[Pa]
+[C-2]
+[Y]
+[Zn-]
+[C-4]
+[As-3]
+[Kr+]
+[Pb+]
+[Hg-2]
+[Am]
+[Mo+2]
+[Sm+3]
+[Rb+]
+[Ne+]
+[W-3]
+[Ta-]
+[Fm]
+[W-2]
+[Ni+3]
+[Pb+4]
+[U+6]
+[Ru+3]
+[Mn-]
+[Cr+2]
+[Pu]
+[W+6]
+[Ni-3]
+[Md]
+[Mn+3]
+[Al-2]
+[Pm]
+[Pt+3]
+[Si-2]
+[Te+]
+[P-2]
+[V+5]
+[As-2]
+[Lr]
+[Ge+4]
+[Bi-]
+[Bh]
+[Lu]
+[Ru-4]
+[Mn+4]
+[Rh-2]
+[Ag-]
+[Co-4]
+[U+5]
+[Ge+2]
+[Os-2]
+[Gd+2]
+[Gd+4]
+[Zn-2]
+[U+3]
+[W+4]
+[He-]
+[Gd-]
+[Rg]
+[Cm]
+[Mg+]
+[Te-2]
+[Ag]
+[Cs]
+[Ho+3]
+[Fr]
+[La+3]
+[As+3]
+[Xe+]
+[Ne]
+[In+]
+[Ge+]
+[Tm]
+[Rn+]
+[Er]
+[Fr+]
+[Es]
+[Be-2]
+[Ru-]
+[Mo-5]
+[Os+]
+[At-]
+[Ni+4]
+[Cr+5]
+[Ce+4]
+[Tb]
+[Ti-2]
+[Ni+]
+[Np]
+[Pr]
+[Tb+3]
+[Os+2]
+[Se+4]
+[Ni-4]
+[Te+4]
+[Y+2]
+[Sg]
+[V-4]
+[Rh+2]
+[B+3]
+[Li-]
+[B-3]
+[Ir-3]
+[Tl+3]
+[Nd]
+[Re+]
+[Cr+4]
+[Sb+3]
+[Yb]
+[Sr+]
+[No]
+[Mg-]
+[Rb-]
+[O+6]
+[Mo+5]
+[Cr+6]
+[O+2]
+[Os+3]
+[Rh+3]

chebai/preprocessing/bin/graph_properties/tokens.txt

@@ -772,3 +772,5 @@
 [Fm]
 [Md]
 [No]
+[HH1]
+[CH3-1]