claude example

.gitignore

@@ -143,6 +143,11 @@ venv.bak/
 .dmypy.json
 dmypy.json
 
+# claude
+.claude
+*/.claude
+*/*/.claude
+
 # Pyre type checker
 .pyre/
 

README.md

@@ -24,8 +24,12 @@ pre-commit install
 
 ## Examples
 
-### Colchicine (by name)
+### Render Colchicine (by name)
 ```bash
 $ chemscii colchicine --columns 100
 ```
 ![colchicine.png](examples/images/colchicine.png)
+
+
+### Use chemscii as a Claude code tool
+![claude_code_example.png](examples/images/claude_code_example.png)

examples/claude_code/CLAUDE.md

@@ -1,27 +1,28 @@
 # chemscii Claude Code Integration
 
-When users ask about chemical structures, molecules, or compounds, render them using the `chemscii` CLI.
+When users ask about chemical structures, molecules, drugs, or compounds, render them using the `chemscii` CLI.
+If your response to a question includes SMILES, molecules, or ChEMBL IDs render them using the `chemscii` CLI.
 
 ## Default Rendering
 
-Use the magic renderer (default) with 50 columns:
+Use the magic renderer (default) with 100 columns:
 
 ```bash
-chemscii "<molecule>"
+chemscii "<molecule>" --columns 80
 ```
 
 Examples:
-- `chemscii "caffeine"` - render by common name
-- `chemscii "aspirin"` - render by drug name
-- `chemscii "CCO"` - render by SMILES notation
-- `chemscii "CHEMBL25"` - render by ChEMBL ID
+- `chemscii "caffeine" --columns 80` - render by common name
+- `chemscii "aspirin" --columns 80` - render by drug name
+- `chemscii "CCO" --columns 80` - render by SMILES notation
+- `chemscii "CHEMBL25" --columns 80` - render by ChEMBL ID
 
 ## Larger Renderings
 
 If users ask for a larger, bigger, or more detailed rendering, increase columns to 100:
 
 ```bash
-chemscii "<molecule>" --columns 100
+chemscii "<molecule>" --columns 120
 ```
 
 ## Alternative View

src/chemscii/cli.py

@@ -100,13 +100,6 @@ def parse_input(input_type: InputType, value: str) -> str | None:
     return None
 
 
-def version_callback(value: bool) -> None:
-    """Print version and exit."""
-    if value:
-        console.print("chemscii 0.1.0")
-        raise typer.Exit()
-
-
 @app.command()
 def main(
     molecule: str = typer.Argument(
@@ -137,6 +130,12 @@ def main(
         "-c",
         help="Output width for magic renderer.",
     ),
+    escape_codes: bool = typer.Option(
+        False,
+        "--codes",
+        "-e",
+        help="Include escape codes for color rendering after copying text.",
+    ),
     width: int = typer.Option(
         60,
         "--width",
@@ -149,14 +148,6 @@ def main(
         "-H",
         help="Canvas height for ascii/unicode renderers.",
     ),
-    version: bool = typer.Option(
-        False,
-        "--version",
-        "-v",
-        callback=version_callback,
-        is_eager=True,
-        help="Show version and exit.",
-    ),
 ) -> None:
     """Render a chemical structure as ASCII/Unicode art.
 
@@ -221,7 +212,7 @@ def main(
         unicode_renderer.render_molecule(mol)
     else:
         # Default to magic
-        magic_renderer = AsciiMagicRenderer(columns=columns)
+        magic_renderer = AsciiMagicRenderer(columns=columns, codes=escape_codes)
         magic_renderer.render_molecule(mol)
 
 

src/chemscii/renderers/ascii.py

@@ -4,6 +4,26 @@
 
 from chemscii.renderers.base import BaseRenderer
 
+# ANSI color codes
+_COLORS: dict[str, str] = {
+    "red": "\033[91m",
+    "blue": "\033[94m",
+    "yellow": "\033[93m",
+    "cyan": "\033[96m",
+    "reset": "\033[0m",
+}
+
+# Element to color mapping
+_ELEMENT_COLORS: dict[str, str] = {
+    "O": "red",
+    "N": "blue",
+    "S": "yellow",
+    "F": "cyan",
+    "Cl": "cyan",
+    "Br": "cyan",
+    "I": "cyan",
+}
+
 
 class AsciiRenderer(BaseRenderer):
     """Renders chemical structures using basic ASCII characters."""
@@ -14,3 +34,46 @@ class AsciiRenderer(BaseRenderer):
     _DIAG_DOWN = "\\"
     _DOUBLE = "="
     _TRIPLE = "#"
+
+    def __init__(
+        self,
+        width: int = -1,
+        height: int = -1,
+        padding: int = 2,
+        color: bool = True,
+    ) -> None:
+        """Initialize the ASCII renderer.
+
+        Args:
+            width: Canvas width in characters (-1 for auto).
+            height: Canvas height in characters (-1 for auto).
+            padding: Padding around the molecule in characters.
+            color: Whether to colorize element symbols.
+        """
+        super().__init__(width=width, height=height, padding=padding)
+        self.color = color
+
+    def _draw_atom(self, canvas: list[list[str]], x: int, y: int, symbol: str) -> None:
+        """Draw an atom symbol on the canvas with optional color.
+
+        Args:
+            canvas: The character canvas.
+            x: Canvas x coordinate.
+            y: Canvas y coordinate.
+            symbol: Element symbol to draw.
+        """
+        if self.color and symbol in _ELEMENT_COLORS:
+            color_name = _ELEMENT_COLORS[symbol]
+            color_code = _COLORS[color_name]
+            reset_code = _COLORS["reset"]
+            # Apply color to the entire symbol
+            for i, char in enumerate(symbol[:2]):
+                px = x + i
+                if 0 <= y < self.height and 0 <= px < self.width:
+                    canvas[y][px] = f"{color_code}{char}{reset_code}"
+        else:
+            # Default behavior without color
+            for i, char in enumerate(symbol[:2]):
+                px = x + i
+                if 0 <= y < self.height and 0 <= px < self.width:
+                    canvas[y][px] = char

src/chemscii/renderers/magic.py

@@ -17,13 +17,15 @@ class AsciiMagicRenderer:
     the image to ASCII art using the ascii_magic library.
     """
 
-    def __init__(self, columns: int = 120) -> None:
+    def __init__(self, columns: int = 120, codes: bool = True) -> None:
         """Initialize the renderer.
 
         Args:
             columns: Width of the ASCII art output in characters.
+            codes: Include escape codes.
         """
         self.columns = columns
+        self.codes = codes
 
     def render_molecule(self, mol: Mol) -> str:
         """Render a molecule as ASCII art.
@@ -36,7 +38,11 @@ def render_molecule(self, mol: Mol) -> str:
         """
         img = self._mol_to_image(mol)
         art = AsciiArt.from_pillow_image(img)
-        txt: str = art.to_terminal(self.columns)
+        if self.codes:
+            txt: str = art.to_ascii(self.columns)
+            print(repr(txt))
+        else:
+            txt = art.to_terminal(self.columns)
         return txt
 
     def _mol_to_image(