This release includes the "openff-gnn-am1bcc-0.1.0-rc.3.pt" model. This model can only be loaded with GNNModel.load with NAGL 0.4.x.
This model inherits from openff-gnn-am1bcc-0.1.0-rc.2.pt, and contains a lookup table comprising pre-computed charges for molecules with 3 heavy atoms or fewer. The provenance of each molecule charge is provided in each entry.
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.