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@lilyminium lilyminium released this 19 Apr 09:27
· 12 commits to main since this release
v0.2.0
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Learn about vigilant mode.

This release includes the "openff-gnn-am1bcc-0.1.0-rc.2.pt" model. These models can only be loaded with GNNModel.load with NAGL 0.3.x.

This model inherits from openff-gnn-am1bcc-0.1.0-rc.1.pt, and is further trained to a combination of charge RMSEs, dipole moment, and weighted ESPs as projected by OpenEye ELF10 charges.

The model is applicable to molecules with:

  • elements C, O, H, N, S, F, Br, Cl, I, P
  • atoms with between 1 and 6 bonds

It is not trained on molecules with the following bond patterns:

  • [#15:1]#[*:2]
  • [#15:1]-[#53:2]
  • [#15:1]:[*:2]
  • [#15:1]=[!#6&!#7&!#8&!#16:2]
  • [#16:1]#[*:2]
  • [#16:1]-[#35,#53:2]
  • [#16:1]=[!#15&!#6&!#7&!#8:2]
  • [#17:1]#,:,=[*:2]
  • [#17:1]-[!#15&!#16!#6&!#7&!#8:2]
  • [#1:1]#,:,=[*:2]
  • [#1:1]-[#1:2]
  • [#35:1]#,:,=[*:2]
  • [#35:1]-[!#15&!#6&!#7&!#8:2]
  • [#53:1]#,:,=[*:2]
  • [#53:1]-[!#53&!#6&!#7&!#8:2]
  • [#7:1]#[!#7&!#6:2]
  • [#8:1]#[*:2]
  • [#9:1]#,:,=[*:2]
  • [#9:1]-[!#15&!#16!#6&!#7&!#8:2]

More information can be found in the documentation.

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