Computational Chemistry
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Corina
A 2-D to 3-D Mailserver

Free access to the 2D-to-3D conversion program CORINA has been offered via email. This program was recently used to convert the open part of the NCI structural database (~130,000 molecules) which we made public domain.

Send your 2D structure file (MDL MOLFILE format recommended) to: corina@EROS.CCC.Uni-Erlangen.de with a subject line reading

Props=A_XYZ ReturnFormat=xxx

where xxx is the desired return format (the input format is recognized automatically). Return formats are "mol" - MDL MOLFILE, "xyz" - XYZ format, "pdb" - PDB format, "smd" - Standard Molecular Data, "jcamp" - a spectrosopy standard, "compass", "ctx", "molgen", "sharc", "cascii", and "cbin". The mail body is your structure file without any annotations. Possible input formats are all of the above plus SMILES strings and "441".

More information is available from the Erlangen Web Site.

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