For a web-based project, I am looking for a piece of software to create a 2D vector graphics structural formula from a textual structure encoding scheme such as SMILES or InChI, running on the server or client, and callable via some kind of API.
I’m imagining a client- or server-side library that you could just use like this:
svg_output = lib.render_from_smiles(smiles_input);
Ideally, it would have the following properties:
- Take a SMILES or InChI representation of the compound as input
- Compute the structure graph and 2D positional data (positions of atoms, types of bonds, etc.)
- Render the structure in some kind of vector graphics representation (SVG would be perfect, but any other open format would do)
- Or, alternatively, just output the computed drawing parameters, to be passed on to a separate renderer (which would need to be written, but that is the less challenging part)
- If a renderer is included, allow me to control the rendering style (stroke width/colours, text attributes etc.)
- Open source or with license terms that are affordable to a non-profit project :)
The application just needs to render individual structures. No reaction mechanisms or anything fancy. Small organic molecules only.
I know there are various standalone software packages (ChemDraw, MarvinSketch etc.) that do this kind of thing, but I did not find anything that can be used as a library like this.
Any suggestions or ideas? Thank you!