coot

name

coot

description

Practical Coot 1 workflows for macromolecular model building, local rebuilding, ligand/monomer handling, density-guided cleanup, waters/peaks inspection, validation, dictionaries/restraints, and Coot-specific scripting. Use when the task should be done with Coot rather than ChimeraX/ISOLDE/Phenix, especially for ligand fitting, local residue/fragment cleanup, water finding/pruning, awkward rebuild jobs, weird chemistry, or source-backed Coot automation. Prefer modular lane selection: headless/newer API when clearly supported, classic `coot --no-graphics --script` for the broad documented scripting surface, and GUI/manual Coot only when the task is genuinely interactive or underdocumented for automation.

Coot

Treat this skill as the practical Coot toolbox, not a thin wrapper around one API.

Core rule

Choose the execution lane per module, not by ideology.

Execution lanes:

1. Headless / newer API — use when support is clear and the task is deterministic.
2. Classic Coot scripting — use for the broad documented scripting surface and batch jobs such as coot --no-graphics --script.
3. GUI/manual Coot — use only for genuinely interactive work or features with weak/unclear automation support.
4. External helper / integration — use when the real Coot workflow depends on Refmac, SHELXL, findligand, dictionary generators, or related helpers.

What this skill should cover

Aim for broad practical Coot coverage across these module families:

1. Core I/O + model/map setup

   • load coordinates, maps, MTZ/CIF-derived data as appropriate
   • choose/set active refinement map
   • write/export updated coordinates and maps

2. Local editing + rebuild

   • delete/copy fragments
   • mutate / renumber / chain edits
   • awkward local cleanup and fragment-level repair

3. Refinement + fitting

   • regularization / local real-space refinement
   • residue- and fragment-level fitting
   • rotamers / peptide fixes / sidechain docking

4. Ligands + monomers

   • CIF dictionary loading
   • monomer retrieval/import
   • ligand fitting / flipping / ligand-neighborhood cleanup
   • ligand-focused validation/reporting

5. Waters + peaks + ions

   • water finding / pruning / refine-all-waters style work
   • difference-map peaks / blobs / candidate-site inspection
   • ion-like local density work only when support is real enough

6. Chemistry + restraints

   • non-standard residues
   • weird chemistry and dictionary/restraint handling
   • carbohydrate / ring / nomenclature / occupancy-sensitive tasks

7. Validation + diagnostics

   • Ramachandran / geometry / rotamer / density-fit / clash-style summaries
   • local validation around edited regions

8. External integrations

   • only when they improve real Coot use rather than duplicating other skills badly

Routing

Prefer headless / newer API for

• narrow, deterministic batch tasks with clearly confirmed support
• clean read/edit/write/report jobs
• workflows already validated against source or runtime tests

Prefer classic Coot scripting for

• the broadest documented automation surface
• legacy/upstream helper-driven workflows
• tasks described in manual + documented scripting interface but not clearly proven in newer/headless API
• practical batch jobs via coot --no-graphics --script

Prefer GUI/manual Coot for

• highly interactive rebuilds
• tasks centered on visual judgment, picking, or iterative manual placement
• features that are documented mainly as GUI workflows and not yet source-confirmed as good automation targets

Prefer external helpers when

• the real Coot workflow explicitly depends on them
• they provide chemistry/dictionary/fitting support that Coot expects upstream
• a helper can make the Coot-facing step cleaner or safer than forcing everything through Coot itself
• you want refinement/acceptance behavior that is more trusted than the current local classic Coot scripting path

Typical helper choices:

Refinement engines (choose by context):

• Servalcat refine_spa — preferred for cryo-EM refinement (wraps Refmac5 with proper half-map handling, FSC weighting, B-factor estimation). Use for final refinement rounds and deposition-quality runs.
• Phenix real_space_refine — preferred for intermediate cleanup (rotamer fitting, Ramachandran restraints, morphing, local geometry fixes). Use between manual building rounds.
• Raw Refmac — preferred for X-ray crystallography, or when fine-grained Refmac keyword control is needed (TLS, twin refinement, NCS).
• Servalcat refine_geom — geometry-only cleanup without a map. Good as a quick post-Coot sanity pass.

Recommended cryo-EM pipeline:

Coot edit → Phenix RSR (intermediate cleanup) → iterate
   ...when happy...
→ Servalcat refine_spa (final refinement) → validate → deposit

Prep / conversion / inspection:

• gemmi — mmCIF/PDB conversion, header/cell repair, map slicing, residue queries. Fast, clean, scriptable (CLI + Python). Use freely for prep tasks; no skill needed.

Validation:

• Servalcat fofc — Fo-Fc / difference map calculation from half-maps
• Servalcat fsc — map-model FSC calculation
• Servalcat localcc — local correlation maps
• Phenix MolProbity — geometry validation (clashes, rotamers, Ramachandran)

Chemistry / ligands:

• AceDRG (CCP4) — ligand restraint CIF generation, Refmac-native format
• eLBOW (Phenix) — ligand restraint generation, Phenix-native format

Default fallback policy when classic local refinement is uncertain:

• use Coot for triage, local edits, focused validation, and local refinement probes
• use Phenix RSR for intermediate refinement/cleanup after Coot edits
• use Servalcat for final cryo-EM refinement when you need deposition-quality statistics
• use raw Refmac for X-ray work or when you need explicit Refmac keyword control

Use helpers to support the Coot workflow, not to duplicate other skills unnecessarily.

Build/implementation policy

When implementing or extending this skill:

1. Find the capability family first.
2. Check the documented callable surface.
3. Reconcile with source before claiming robust support.
4. Use runtime smoke tests for high-value workflows.
5. Tag each module mentally as one of:
   • documented + source-confirmed
   • documented but source unclear
   • source-present but weakly documented
   • GUI-only / interactive
   • not worth first-class skill support

Do not claim broad headless coverage from online docs alone.

Script design guidance

When adding scripts, organize them by lane and keep them narrow:

• scripts/headless_*.py → newer/headless API jobs
• scripts/classic_*.py → classic embedded Coot/batch scripting jobs
• scripts/gui_*.md or reference notes → manual/interactive procedures only when needed
• scripts/*.sh → thin wrappers only if environment setup is repetitive

Prefer scripts that:

• take explicit input files/arguments
• write explicit output files
• emit compact text or JSON summaries
• avoid hidden startup state

For classic runs, prefer explicit batch invocation like:

• coot --no-graphics --script script.py
• add --no-state-script when cleaner runs matter

Current classic script surface

Use these first before inventing new one-off Coot snippets. Treat them as the current operational baseline for classic-lane automation.

Shared CLI/report convention

Use these conventions across current Phase A scripts:

• --model → input coordinate model
• --map / --diff-map → direct map inputs
• --mtz plus explicit columns when needed → MTZ-backed map generation
• residue syntax: CHAIN:RESNO[:INSCODE]
• residue-range syntax: CHAIN:START-END
• --output-model → output coordinates when the script edits the model
• --report-json → optional machine-readable report path
• --refinement-map {primary,diff,none} → choose the active refinement map

scripts/classic_load_and_export.py

Use for:

• loading a model plus optional map(s) or MTZ
• selecting the active refinement map
• writing a clean output model
• producing a compact JSON summary of loaded molecules/maps

Example pattern:

python3 skills/coot/scripts/classic_load_and_export.py \
  --model input.pdb \
  --map map.ccp4 \
  --output-model output.pdb \
  --report-json load_report.json

scripts/classic_edit_primitives.py

Use for simple local model edits:

• delete-residue
• delete-range
• copy-range
• change-chain
• renumber-range

Prefer this script for deterministic low-level edits before attempting broader rebuild logic.

Example patterns:

python3 skills/coot/scripts/classic_edit_primitives.py \
  --model input.pdb \
  --output-model output.pdb \
  delete-residue --residue A:42

python3 skills/coot/scripts/classic_edit_primitives.py \
  --model input.pdb \
  --output-model output.pdb \
  renumber-range --range A:100-120 --offset 5

scripts/classic_validate_summary.py

Use for compact validation/triage:

• model summary
• Ramachandran summary
• rotamer summary
• density-fit summary when a map is loaded
• optional focused validation on one chain or residue range

Prefer this script to find weak regions before deciding whether to edit/refine in Coot or escalate to another tool/lane.

Example patterns:

python3 skills/coot/scripts/classic_validate_summary.py \
  --model input.pdb \
  --map map.ccp4 \
  --chain A \
  --worst-n 10

python3 skills/coot/scripts/classic_validate_summary.py \
  --model input.pdb \
  --map map.ccp4 \
  --range A:120-130 \
  --report-json validate_report.json

scripts/classic_refine_local.py

Use experimentally for local classic-lane refinement / rigid-body range refinement.

Current status:

• the refinement call itself is usable enough to probe behavior
• a safer scripted acceptance path exists: enable immediate replacement, then use accept_moving_atoms_py()
• direct c_accept_moving_atoms() / accept_regularizement() calls are still not the preferred path on the current local headless runtime
• treat this script as experimental, and always validate the output instead of assuming refinement improved the model

Example pattern:

python3 skills/coot/scripts/classic_refine_local.py \
  --model input.pdb \
  --map map.ccp4 \
  --range A:120-123 \
  --mode refine \
  --output-model refined_out.pdb \
  --report-json refine_report.json

Use this script for local refinement probes and small classic-lane edits, but prefer a helper-lane decision when you need a more trusted refinement/acceptance workflow.

scripts/classic_mutate.py

Use for the first narrow Phase B mutation / sequence / chain-repair surface:

• mutate-residue for one explicit protein or nucleotide residue
• mutate-range for a contiguous range from a one-letter sequence string
• assign-sequence for sequence annotation without coordinate mutation
• align-and-mutate for Coot-driven chain alignment plus mutation
• apply-pir for PIR alignment association + application

Current status:

• classic Python-callable mutation/alignment functions are present in the local runtime
• local smoke tests succeeded for mutate-residue, mutate-range, align-and-mutate, and apply-pir
• range mutation currently uses explicit per-residue mutation calls rather than pretending a broader helper lane is already proven
• assign-sequence is quirky on this runtime: a chain-targeted call appeared to assign annotations onto other chains, so the script now keeps it behind --unsafe-allow-ambiguous-chain-assignment until it is re-tested on a cleaner dataset

Example patterns:

python3 skills/coot/scripts/classic_mutate.py \
  --model input.pdb \
  --output-model mutated_out.pdb \
  mutate-residue --residue A:42 --target TYR

python3 skills/coot/scripts/classic_mutate.py \
  --model input.pdb \
  --output-model mutated_out.pdb \
  mutate-range --range A:100-102 --sequence AGS

python3 skills/coot/scripts/classic_mutate.py \
  --model input.pdb \
  --output-model aligned_out.pdb \
  align-and-mutate --chain A --sequence MSEQUENCE --renumber

scripts/classic_sidechain_fix.py

Use for the first narrow rotamer / pep-flip / sidechain-fix surface:

• score-rotamer and auto-fit-rotamer when a map-backed rotamer choice is wanted
• set-rotamer-number / set-rotamer-name for deterministic explicit rotamer selection
• pepflip for peptide flips
• backrub / crankshaft as initial wrappers around sidechain/backbone cleanup helpers

Current status:

• local smoke tests succeeded for set-rotamer-number and pepflip
• backrub appears to need a valid active map on this runtime and the script now enforces that requirement explicitly
• map-backed score-rotamer / auto-fit-rotamer are wired but still need dedicated map-backed smoke tests before they are treated as routine-safe

scripts/classic_ligand_tools.py

Use for the first narrow ligand / monomer surface:

• list-hets to inventory non-water HET groups and non-standard residue types
• fetch-monomer to retrieve/build a monomer from the available dictionary surface
• flip-ligand for simple ligand orientation cycling
• read-dictionary for loading an external CIF dictionary
• ligand-distortion as a thin wrapper around Coot's ligand distortion summary

Current status:

• local smoke tests succeeded for list-hets and flip-ligand
• fetch-monomer --for-model returned a valid comp-name/surface for ANP, but the returned molecule id should be interpreted cautiously because it can alias existing state
• ligand-distortion is unsafe on this local mixed-chemistry benchmark: Coot aborted while resolving linked residue types like SC, so the script now guards it by default on risky linked-chemistry models and only allows it with --unsafe-allow-linked-chemistry

scripts/classic_density_candidates.py

Use for the first waters / peaks / blobs / coordination-triage surface:

• find-blobs to report blob-like density clusters around the model
• map-peaks to report map peaks around the model from the active map
• peaks-near-point to triage local peak candidates around one xyz point
• find-waters to run classic Coot water finding and report the created/updated waters molecule
• check-waters to flag suspicious waters by heuristic B-factor / map-score / distance criteria
• prune-waters to delete suspicious waters with the same heuristic criteria
• highly-coordinated-waters to triage suspiciously coordinated waters/metals when the loaded model already contains waters
• ion-site-report to do local ion-site triage around one xyz point using peaks + blobs + nearby high-coordination sites

Current status:

• local smoke tests succeeded for find-blobs, map-peaks, find-waters, check-waters, prune-waters, and ion-site-report on the local AQuaRef-style benchmark path
• find-blobs is currently the best reportable blob lane because find_blobs_py() returns structured candidates, while execute_find_blobs() is more GUI/side-effect oriented on this runtime
• map-peaks is currently the best reportable peak lane because map_peaks_around_molecule_py() returns structured candidates directly
• find-waters can create a clean new waters molecule in batch mode, optionally move those waters around the protein, renumber them, and save the affected molecule explicitly
• check-waters / prune-waters are usable, but they require a model that already contains waters and an active map; mapless or waters-only heuristic runs are not safe to assume on this runtime
• ion-site-report is intentionally triage-only: it reports local density/coordination context, not autonomous ion identity assignment
• highly-coordinated-waters is wired, but still best treated as a supporting signal rather than a standalone decision engine

scripts/classic_chemistry_restraints.py

Use for the first narrow chemistry / restraints surface:

• monomer-restraints to inspect Coot's current restraint dictionary for one comp-id
• write-restraints-cif to export a CIF restraint dictionary
• generate-local-self-restraints for local chain self-restraint generation
• add-extra-bond / clear-extra-restraints for explicit extra-restraint management

Current status:

• local smoke tests succeeded for monomer-restraints, write-restraints-cif, and add-extra-bond
• the script is intentionally narrow and does not yet claim broad restraint editing coverage

scripts/classic_refmac_probe.py

Use for the first narrow Coot ↔ Refmac integration check:

• verify that the local Coot build exposes Refmac-facing functions such as execute_refmac_real()
• verify whether refmac5 is actually discoverable from the Coot runtime via PATH / CBIN / CCP4_BIN
• optionally load a model and report the per-molecule refmac_name() stub that Coot uses for Refmac output naming

Current status:

• on this machine, the Coot-side Refmac hooks are present in the embedded runtime
• refmac5 is now discoverable from plain Coot via the wrapper placed on normal PATH
• use this probe before claiming that the external-helper lane is actually live

scripts/classic_refmac_run.py

Use for the first safe real Coot → Refmac helper lane:

• run Refmac from within Coot via coot_utils.popen_command()
• pass one or more ligand/dictionary CIFs via repeatable --libin
• keep cycle count explicit with --ncycle (default 0 for smoke tests)
• optionally repair a broken mmCIF header before Refmac using --ensure-cell-from to copy cell/spacegroup from a known-good reference model
• emit a structured JSON report with prepared-input details, Refmac status, output existence, and log tail

Current status:

• local test succeeded on the older PCNA ligand-heavy benchmark (model_10_isolde_5min.cif) when the script repaired its placeholder cell header from a later reference model
• current wrapper is intentionally conservative: good for proving the handoff path and running narrow jobs with explicit ligand CIFs
• not yet a metal-restraint wrapper: do not pretend Phenix .edits files are directly valid Refmac extra restraints without a real translation/format check

Feedback holding area

Use this section as a lightweight temporary place to append small runtime learnings while using the skill. Keep entries short and operational. When enough notes accumulate, use skill_creator to fold them properly back into the skill.

New Notes (pending merge)

• Prefer generic runtime notes here; do not record dataset-specific observations unless they change the reusable workflow.
• Keep examples abstract unless a concrete example is required to explain a bug or workaround.
• If a script works only partially, say exactly which step is reliable and which step is not.
• get_residues_in_chain_py() is not reliable enough to trust blindly for residue enumeration on the current local runtime; prefer a more robust residue-list path when scripting selections.
• Coordinate write return codes are not fully trustworthy on the current local runtime; verify success by checking that the output file was actually created and is non-empty.
• coot --no-graphics can still emit GTK/GI noise on the current local runtime; treat runtime behavior as ground truth instead of assuming the headless path is clean.
• Moving-atom acceptance after refinement is no longer a pure dead end locally: the safer pattern is immediate replacement + accept_moving_atoms_py().
• Do not treat successful acceptance as proof that refinement improved the model; validate the edited region afterward.
• Prefer accept_moving_atoms_py() over direct c_accept_moving_atoms() / accept_regularizement() calls on the current local runtime.
• When local Coot automation is awkward, prefer an explicit helper-lane decision rather than hidden improvisation; Refmac/CCP4-style helpers and Phenix are both valid depending on what the Coot workflow actually needs.
• assign_sequence behaved suspiciously in a chain-targeted smoke test on the current runtime; do not assume chain-local sequence assignment is trustworthy until re-checked on a cleaner dataset.
• backrub_rotamer appears to require a valid active map on the current runtime; treat mapless calls as expected to fail.
• get_ligand_distortion_summary_info_py() can hard-abort the process on mixed linked-chemistry models when dictionary coverage is incomplete (observed around linked residue types like SC); do not call it casually on complex ligand/cofactor assemblies.
• Some direct local python3 + coot crash paths can leave a macOS “Python quit unexpectedly” dialog behind; do not treat those as acceptable routine test paths.

References

Read these before planning or extending major coverage:

• references/architecture.md — module families, lane philosophy, build order
• references/docs-and-source.md — how to use the mirrored docs corpus and source together
• references/v1-scope.md — historical narrow v1 scope; useful only as a minimal baseline, not the final target

Neighbour skills

• Standalone CCP4 CLI binaries (refmac5, acedrg, freerflag, mtzdump, phaser, cbuccaneer, …) → ccp4 skill. "Run Refmac from inside Coot" recipes stay here; bare-CLI Refmac runs go to ccp4.
• Phenix CLI (phenix.refine, phenix.real_space_refine, phenix.elbow, …) → phenix skill.