Tuesday, 3 February 2009

Of OChRe, OSRA and OASA (but not OSCAR) Part II

In an earlier post I showed a way of testing the performance of an optical chemical recognition (OChRe) software, OSRA.

Since then, a new version of OSRA has been released (1.1.0). In addition, a new version of OASA has been released which can handle multiple molecules (this caused problems with the earlier test where a disconnected molecule was produced).

The results are shown here.

(1) I used Xe to indicate an unknown atom type (only occurs once).
(2) If OSRA detects multiple molecules in the original image, a multi-mol SDF is created where the coordinates do not correspond to the original location in the image. Where this occured here, I have just depicted the first molecule.

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