name/SMILES to structure at chemicalize

A user asks "

1. Will we be able
   to put in a chemical name and have the tool draw an automatic
   structure?


2. Will we be able
   to put in a smiles notation and have the tool draw a structure.
   


3. Wll we be able to
   draw a structure and have the tool name the compound and also give
   us a smiles notation?"

Answers

1. This is already possible. Just paste the name into the text box and press calculate option - it should light up if the name is recognised. Alternatively start typing the name into the text box and (hopefully) your name should appear in the autosuggest. Try say 'ampicillin'.
   Once at the data page (example) you can either download the structure and data or double click on any structure image to open it in MarvinSketch Applet. From MarvinSketch you can save as a very wide range of formats or select the structure and paste into Word docs or export the image etc etc.


2. We do suport this already also, I pasted 'CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O' (SMILES export from MarvinSketch), into the text box and all was fine.
   In general the text box input at chemicalize.org can only handle single line structure formats, like SMILES, but not multi-line formats - like SDF etc. To handle these and any other format Marvin can work with, you should upload the file.


3. You can do this already. Just click on the "Draw" button beside the text box and this will open MarvinSketch and either file open, draw or paste the structure (from another chemical editor) and then close the editor, this will load the structure ID into the text box then you should choose the  "chemicalize" button. The data page will have onedata box with the names generated.
   An alternative is once you have opened, drawn or pasted the structure in the MarvinSketch Applet you can access this funcitonality directly by visiting "Insert" > "IUPAC Name" in the MarvinSketch menu. This is better because it updates the name as you edit (on the drawing canvas) but only for IUPAC name, you cannot see the traditional name (if there is one) unless you chemicalize the structure data provided at chemicalize.org's data page.

We are thinking we need to add a new feature to the site to let you paste any text and automatically have it chemicalized. I am not sure how this will work but it is in our mnds. Any comments on this let us know

Cheers/Alex