v3.1.3

Full Changelog: v3.1.2...v3.1.3

v3.1.2

RBFE graph resubmission, additional validation and documentation

Full Changelog: v3.1.1...v3.1.2

v3.1.1

Full Changelog: v3.1.0...v3.1.1

Computational Chemistry & Biology Skill (latest)

skill-latest

update skill zip on yaml update

v3.1.0

New

• Agent skill
• New workflow settings: scan (scan_settings_2d, mode, constraints), spin states
  (frequencies, transition_state, constraints), MD (save_solvent, num_solvent_to_save,
  clustering, analysis_interval_ps, ionic_strength_M, water_buffer), docking
  (max_poses, exhaustiveness) (#103).
• User.enabled_workflows / feature_list via rowan.whoami() — see which workflows your
  key can run (#103).
• IRC pre-optimization; co-folding templates and examples (#97, #99).

Changes

• OpenConf now default conformer generator for all workflows (#103).
• Faster default settings; refreshed docking types and conformer-search inputs (#98,
  #102). Bumped stjames.

Breaking

• Opinionated input types. Inputs are now precisely typed instead of the old
  catch-all MoleculeInput: 3D workflows take StructureInput (a rowan.Molecule /
  stjames.Molecule / RDKit Mol with coordinates) and reject bare SMILES — pass
  rowan.Molecule.from_smiles(...) or .from_xyz(...); 2D workflows take a SMILES string
  via initial_smiles (#101).
• Removed rowan.LyrebirdSettings.
• Removed energy_window from submit_solvent_dependent_conformers_workflow (set it on
  conf_gen_settings instead).

Full Changelog: v3.0.12...v3.1.0

v3.0.12

Breaking change: removes rowan_rdkit

Full Changelog: v3.0.11...v3.0.12

v3.0.11

Update Docking and Batch Docking docstrings.

Full Changelog: v3.0.10...v3.0.11

v3.0.10

Update tautomer search, strain and protein binder design submit.

Tautomer search no longer supports multi-stage opt modes.

Full Changelog: v3.0.9...v3.0.10

v3.0.9

unpins stjames dependency version

Breaking changes
updates submit function signatures for spin states and multistage opt

Full Changelog: v3.0.8...v3.0.9

v3.0.8

allows creating of project-scoped api key from a master key
adds support for constraints in boltz cofolding workflow submission
fixes result retrieval in electronic properties workflow
temporarily pins stjames version

Full Changelog: v3.0.7...v3.0.8