CPK Viewer

CPK Viewer renders molecular structures from SMILES or Molfiles using CPK coloring for quick, publication-ready visuals.

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Om dette værktøj

CPK Viewer provides rapid, schematic rendering of molecular structures using the classic CPK color scheme. It accepts SMILES strings or Molfiles and returns a stylized image suitable for teaching, documentation, or quick assessments. It does not perform quantum calculations; it focuses on visual accuracy and data export.

Conceptually, the tool parses the input into a bond graph, assigns bonds and valency, places approximate 3D coordinates, and then renders atoms as colored spheres with bonds as lines. Rendering styles include ball-and-stick and space-filling; users can switch styles to emphasize topology or atomic size. Atom coordinates, bond orders, and rendering parameters are exposed for downstream use.

Audience benefits include students needing clear visuals for assignments, researchers preparing figures for papers, and educators creating teaching slides. The tool emphasizes speed, simplicity, and interoperability, enabling image export in SVG or PNG and data export for analysis.

Unique value includes support for multiple input formats, adherence to standard CPK color mapping, deterministic coordinate placement, and straightforward export options. By avoiding network dependencies, it remains suitable for offline workflows and rapid iteration.

Sådan bruges

  1. Provide inputs: molecule_input with SMILES or Molfile; input_format set accordingly.
  2. Choose rendering style: ball-and-stick or space-filling.
  3. Optionally enable generate_3d for 3D coordinates.
  4. Run generation to render the structure.
  5. Export the SVG/PNG or download atom/bond data.
How to use cpk viewer

Frequently Asked Questions

Find hurtige svar

What inputs are accepted?
The tool accepts SMILES strings or Molfile inputs. Optionally, the input_format field clarifies which format is provided. If the input is invalid, a structured parse error is returned to guide correction.
What outputs are available?
Outputs include a rendered SVG image by default, with optional PNG export. Atom coordinates and bond connectivity data can be exported as JSON or CSV for downstream analyses.
Are there limitations to geometry accuracy?
Coordinates are generated for visualization and publication-ready visuals, not for high-precision computational chemistry. The placement uses standard bond lengths and simple placement rules, not quantum-verified geometries.

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