Likely the majority of you in the Open Source and cheminformatics world will know of Open Babel. In the development teams’ own words “Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It’s an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.” We have now implemented OpenBabel on the services page for the conversion of SMILES strings and InChI strings to chemical structures. Previously the conversion of chemical names, trade names, SMILES and InChI was supported by utilizing the ACD/Labs Name to Structure batch software in a service transaction mode. As previously discussed we are no longer using this application and have replaced the SMILES and InChI conversion with OpenBabel. We were very impressed by the ease of implementation and certainly the community dialog and support around this Open Source component. Our thanks to the community supporting Open Babel. We are committed to giving back any developments we add.

In terms of Name to Structure conversion originally in place with ACD/Labs Name to Structure this is now rather name “look-up” through the millions of names, synonyms and registry numbers we have on the index.

Open Babel Structure Generation

Stumble it!

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