pymol

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• SKILL.md

SKILL.md (first lines)

# PyMOL

## Prerequisites

1.  **`uv`**: Read the `uv` skill and follow its Setup instructions to ensure
    `uv` is installed and on PATH.
2.  **User Notification**: If LICENSE_NOTIFICATION.txt does not already exist in
    this skill directory then (1) prominently notify the user to check the
    license at https://www.pymol.org/, then (2) create the file recording the
    notification text and timestamp.

## Overview

All PyMOL commands run on the host via `uv` with OSMesa software rendering — no
GPU, display, or X server is needed. Structure files must be downloaded to the
host before running PyMOL.

**Do NOT use when:**

-   The user wants to run AlphaFold predictions.
-   The user wants docking or molecular dynamics simulations.
-   The user only has a sequence and no structure file — fetch the structure
    first. Check if any other installed skills can retrieve structures from the
    PDB or AlphaFold Database before proceeding.

## Setup (Agent Instructions)

Ensure that `uv` is installed on the host system. The PyMOL scripts use PEP 0723
headers to declare their dependencies, and `uv run` will automatically handle
installing them (including `pymol-open-source-whl`) when the script is executed.

## Core Rules

-   **Output paths must be absolute or relative to the user's project root.**
    Always run PyMOL scripts from the user's project directory.
-   **Software rendering only.** Use `cmd.png()` for output. Never use
    `cmd.draw()` or `cmd.ray()` with hardware acceleration — OSMesa does not
    support it. Set environment variable `PYOPENGL_PLATFORM=osmesa` for headless
    rendering.
-   **Always save a `.pse` session file** alongside any PNG output. This lets
    the user open the session in their local PyMOL for further inspection.
-   **Always call `cmd.quit()`** at the end of every PyMOL script. Omitting it
    causes the process to stop responding.
-   **Init boilerplate is mandatory.** Every PyMOL script must begin with the
    initialization sequence. `from pymol import cmd` must come after
    `finish_launching()`, not before.
-   See [references/PYMOL_REFERENCE.md](references/PYMOL_REFERENCE.md) for
    selection syntax, common commands, and gotchas.
-   **Pre-Flight File Check**: Before writing the PyMOL script or running it,
    you MUST verify that the requested structure file actually exists on the
    host machine.
-   **Verify Structure Load**: After loading a structure with `cmd.load()`,
    always verify it succeeded by checking `cmd.count_atoms("all")`. If the
    result is 0, print an error to stdout and call `cmd.quit()` immediately.
-   **Notification**: If this skill is used, ensure this is mentioned in the
    output.

## Quick Start

*   Ensure structure files are downloaded to a directory in the user's project.
*   Write a PyMOL Python script (e.g., `render.py`) with the required init
    boilerplate and PEP 0723 header.
*   Run it via `uv run`: `bash uv run render.py`

### Minimal example script (`render.py`)

```python
# /// script
# requires-python = ">=3.10, <3.13"
# dependencies = [
#     "pymol-open-source-whl",
# ]
# ///

import os
import sys

# Set environment variable for headless rendering
os.environ["PYOPENGL_PLATFORM"] = "osmesa"

import pymol # pytype: disable=import-error
pymol.pymol_argv = ["pymol", "-cq"]
pymol.finish_launching()

from pymol import cmd # pytype: disable=import-error

cmd.load("AF-P00520-F1-model_v4.cif", "structure")
cmd.show("cartoon")
cmd.color("green", "ss h")
cmd.color("yellow", "ss s")
cmd.color("gray", "ss l+''")
cmd.orient()
cmd.set("ray_opaque_background", 1)
cmd.png("output/render.png", width=1200, height=900, dpi=150)
cmd.save("output/session.pse")
cmd.quit()
```

## Common Recipes

See [references/RECIPES.md](references/RECIPES.md) for complete, copy-paste
ready recipes. Available recipes:

-   **Cartoon with secondary structure coloring** — basic helix/sheet/loop
    coloring
-   **B-factor (pLDDT) coloring** — continuous spectrum coloring by B-factor
-   **AlphaFold pLDDT coloring** — canonical threshold-based confidence colors
-   **Highlight specific residues** — show active site or key residues as sticks
-   **Surface rendering** — transparent surface over cartoon
-   **Electrostatic surface rendering** — vacuum electrostatics (qualitative)
-   **Multi-chain complex colors** — automatic per-chain coloring
-   **B-factor putty analysis** — tube width proportional to flexibility
-   **Cavity and pocket visualization** — surface cavity detection with ligand
    focus
-   **Multi-structure batch rendering** — render a directory of structures
-   **Measure distance between residues** — CA–CA distance with labels
-   **Zoom into binding pocket** — simple pocket focus
-   **Protein-ligand interaction** — ligand isolation, styled rendering, polar
    contacts

From MarceloClaro/OpenCode_Ecosystem, MIT.

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