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Initial version of mstore
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@awvwgk awvwgk released this 17 Jan 15:21
· 14 commits to main since this release
v0.1.1
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Initial version of the molecule store, currently contains:

  • Amino20x4: 100 entries, 19–36 atoms (H, C, N, O, S)
  • But14diol: 65 entries, 16 atoms (H, C, O)
  • Heavy28: 38 entries, 2–10 atoms (H, O, N, S, Cl, Br, Sb, Te, I, Pb, Bi)
  • IL16: 48 entries, 1–19 atoms (H, C, N, O, Cl), charge +1, 0, –1
  • MB16-43: 58 entries, 2–16 atoms (H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl), singlet, doublet
  • UPU23: 24, entries, 59 atoms (H, C, N, O, P), charge –1
  • X23: 23 entries, 12–72 (H, C, N, O), 3D periodic
Assets 2
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