Richard Gowers 1dd5d7eab6 update LomapAtomMapper default settings to established best practices (#730) ...

* update LomapAtomMapper default settings to established best practices

* fixup tests for relative_alchemical_network_planner following lomap default change

make these tests use the legacy default settings for Lomap, they're just smoke testing and the actual mappings don't matter

* fixup regression tests for command line plan-rbfe

these are different now that the lomap defaults have been changed for 1.0

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Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>

2024-03-26 19:49:35 -07:00

..

__init__.py

Adds YAML input to CLI planning tools (#583)

2023-11-17 10:56:09 +00:00

mapper.py

Remove openfe import to make help

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

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

Error if JSON output file already exists

2022-10-24 14:10:46 -05:00

plan_network_options.py

update LomapAtomMapper default settings to established best practices (#730)

2024-03-26 19:49:35 -07:00

protein.py

updates on cli from @swensons feedback.

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

utils.py

CLI for AtomMapping (#57)

2022-02-23 16:43:01 +00:00