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Create Structure Image From Inchi

Hey all,

Given an InChI which fully describes a structure, I'd like to generate an image that shows the structure. Does anyone know of a software package that offers this functionality?

I'd like to gather a few options so I can compare the quality of the generated images and how easily they can be included in our project.

Best regards, Tim

structure visualization
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updated by Biostar Biostar • written by Tim Tim

2 answers

The Cactus Chemical Identifier Resolver can be used as a web service to resolve and convert various structure representations, including conversion from InChi to an image. It can be used as a web service. For example, requesting the URL http://cactus.nci.nih.gov/chemical/structure/H2O/image will return following image:

alt text

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updated by Ram Ram • written by Lars Juhl Jensen Lars Juhl Jensen

Thanks! I've since come across this instance as well, and it fits the description perfectly.. However, the service generates quite a bit of whitespace around the structures, as is clearly illustrated in your example.. Would you happen to know of a way to crop this image / get around the 250x250 pixel limit?

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written by Tim Tim

No, I'm sorry but I don't know of an easy way to crop the images. I agree that it would be nice to be able to do that.

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written by Lars Juhl Jensen Lars Juhl Jensen

It's okay, thanks for the help! I'll keep looking out for a different solution, but for the mean time this will suffice.

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written by Tim Tim

If you want to use Java, try the [?]Chemistry Development Kit[?] and [?]JChemPaint[?].

There's a good list of libraries from a few years ago [?]here[?].

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written by hurfdurf hurfdurf

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