Version 0.3.0

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.

Version 0.2.0

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.

Version 0.1.2

This is a minor patch release that moves get_models_by_type to the top level and removes use of the deprecated pkg_resources.

What's Changed

• Try fix deployment by @lilyminium in #15
• add get_models_by_top to top level import by @lilyminium in #17
• Move on from pkg_resources and use paths everywhere by @lilyminium in #18
• Add and update metadata by @lilyminium in #19
• Add back importlib_resources by @lilyminium in #20
• Remove docs extras by @lilyminium in #22
• Update readme for usage by @lilyminium in #23
• Remove from toml too by @lilyminium in #24
• add importlib_resources to dependencies by @lilyminium in #25

Full Changelog: v0.1.1...v0.1.2

Version 0.1.1

This is a minor patch release that adds the function get_models_by_type() that returns models sorted by version.

What's Changed

• Add model to toc by @lilyminium in #11
• Add _get_latest_models by @lilyminium in #13

Full Changelog: v0.1.0...v0.1.1

Version 0.1.0

This release includes the "openff-gnn-am1bcc-0.1.0-rc.1.pt" model. It also upgrades the existing pre-production model to use NAGL 0.3.0 architecture. As such, these models can only be loaded with GNNModel.load with NAGL 0.3.x.

This model is trained to a combination of charge RMSEs, dipole moment, and 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.

Version 0.0.2

This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-like partial charges to molecules.

Warning: as this model has not yet passed our validation benchmarks, we do not recommend using this model in real scientific work.

Warning: model included here is currently a serialized dict that must be loaded by GNNModel.load in openff-nagl>=0.2.1. This format and API may change in the future.

Version 0.0.1

This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-like partial charges to molecules.

Warning: as this model has not yet passed our validation benchmarks, we do not recommend using this model in real scientific work.

Warning: model included here is currently an openff.nagl.GNNModel that can be loaded with torch.load. This format and API may change in the future.