From: Nicholas F. <nf...@in...> - 2008-05-28 16:08:21
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I'm trying to calculate molecular descriptors for molecules in a database. First I parse the sdf files, then pass them through a 3D-coordinate generator, and finally to a Descriptor engine. I am often getting errors along the lines of: KEYError:Unknown distance key in pSet: O= ;Csp2 take default bon length:1.5 thrown by the 3D coordinates generator. Is this an error with the 3Dcoordinates generator, or does it mean there is something wrong with the input, ie the sdf files? |