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Viewing chemical structure stored as a SMILES string

Former Member
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115

Hello,

I am testing a trial version of Crystal Reports to create reports from our Oracle database which we use to store chemical information. I have had success except for being able to view chemical structures that are stored in the database in SMILES format. I want to see the actual structure in the report. Right now, it just shows a blank box. Does Crystal Reports have a way of doing this?

Thank you.

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Answers (1)

Answers (1)

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Hi Paige,

I've never seen or heard of anyone every asking about that field type so I did a little searching and found this link:

http://www.dalkescientific.com/writings/NBN/chemical_dbs.html

I doubt we support that field type but try creating a Command Object, connect to the DB and then select Add Command and type in SQL that should return that field and then drop the field into the report and see if it shows any thing.

If not the only thing I can think of is if it's possible to create a stored Procedure and convert the data into text formats as a work around.

If you could explain what you shoudl see as an example and how to insert the data into and oracle field I can post this to the PM and R&D group to see if it's something we could add into our data type support.

Thank you

Don

Former Member
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Thanks for looking into this Don.

Actually, I need to correct a detail from my original message. The structures are stored in our database as accord binary objects. There is an accord function that can easily convert to another format (e.g. SMILES, which is a common representation) within a SQL query.

So, back to my original requirement: what I want to do is to go from this original format within the database (accord binary object) to the display of a chemical structure (see attached for an example of what this would look like) in my report.

In speaking with our data management developer/manager, he asks the following questions:

Besides SQL, is there any way to get content into a crystal report?

Soap- based web service? Http request? It is possible that we could write a SQL function to return the png bytes for your image. Accord does not have that built in. Can crystal show svg? Accord can do that.

Does this help? I haven't tried your original suggestion yet. Do you still think that is feasible?

Thanks.

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Hello,

Yes you can use SOAP and/or web services to get data. The problem will be with the format of the object. CR can bring in OLE Objects or Pictures, PDF, Word Doc's etc. as a single page. If you can get the formula into one of those formats then CR can display it. Saving the PNG to a database field as a Jpeg will also work.

Thank you

Don