[Orechem] Phone call Monday, July 13 noon Eastern US time

[Carl Lagoze]

Thanks Peter - I put these up on the wiki.
On Jul 13, 2009, at 9:43 AM, Peter Murray-Rust wrote:

> I am not sure whether Alex and/or I can get out of the meeting at  
> 0900. I am in Alex's hands. My input:
>
> (a) ontologies. As we go through the computational workflow we are  
> building the basis of an ontology for compchem and for Gaussian.  
> This will be empirical at first but is designed to link into the  
> workflow and be compatible with ChemAxiom. We have a student on  
> another project who may be able to help systematize the material we  
> collect and test it out.
>
> (b) HT computation of the literature.
>
> The overall scheme is:
> 1. scrape the supplemental data from chemistry papers and expose the  
> PDFs as an Atom Feed.
> 2. ingest this feed and extract the molecules and spectra and expose  
> as SVG Atom feed
> 3. ingest SVGAtom and transform tp CMLAtom
> 4. ingest CMLAtom, compute properties and expose enhanced CMLAtom+
> 5. ingest CMLAtom+ and transform to RDFAtom (this step is tentative)
>
> (1). Currently Nick Day is doing this for supp data ACTION: Nick to  
> provide simple example of PDFAtom feed. (Later we expect similar  
> from Lee+P for fulltext)
>
> (2). Bill and Mark own this step. ACTION: (i) To test ingestion of  
> PDFAtom.  (ii) to produce example of SVGAtom output (iii) to  
> implement workflow
>
> (3) Cambridge. (i) test ingestion of SVGAtom (ii) build Lensfield  
> workflow (iii) provide CMLAtom feed
>
> (4)Marlon with help from Cambridge (i) ingest CMLAtom feed (ii)  
> install Lensfield for gaussian calculations (iii) create process for  
> submitting and retrieving jobs (iv) expose CMLAtom+
>
> (5) to be discussed.
>
> I think the most challenging step is 2