Alyssa Travitz 5b2b6334c3 Add lomap network generator (#1082) ...

* add lomap_network_generator

* add news item

* switching to lomap as custom yaml test

* renaming var for clarity

* switch to cdk8 data

2025-01-31 12:23:35 -08:00

..

__init__.py

Merge branch 'main' into cli-partial-charges

2025-01-30 11:07:09 +00:00

mapper.py

Remove openfe import to make help

2023-04-29 08:15:21 +01:00

misc.py

Merge branch 'main' into cli-partial-charges

2025-01-30 11:07:09 +00:00

mol.py

fireup cli tool :)

2023-04-04 08:58:22 +01:00

molecules.py

use -C for cofactors input

2023-06-22 13:00:32 +01:00

output_dir.py

adding a little nicer desc

2023-04-04 08:58:22 +01:00

output.py

Support outdir created at runtime (#1072)

2025-01-14 16:50:37 +00:00

plan_network_options.py

Add lomap network generator (#1082)

2025-01-31 12:23:35 -08:00

protein.py

updates on cli from @swensons feedback.

2023-04-04 08:58:22 +01:00

utils.py

move ncores cli flag, fix tests, add tests for charge generation

2025-01-20 15:53:43 +00:00