Re: [Open Babel] Questionable behavior in obrotate (or babel)

> I believe that 'obrotate' is determining the atom numbers from the SMART > pattern, and this becomes a problem when the atom numbers in 'obrotate' don't > match the atom numbers from the XYZ generated by babel. In the first example > (isoleucine), there are two explicit hydrogens that obrotat

Re: [Open Babel] sd to mopin conversion: molecular charge?

> It would be nice to have the internal coordinate format for qchem included. Sorry for the delay. I think you're asking to specify internal coordinates for qchem input? Thanks, -Geoff -- Live Security Virtual Conferen

[Open Babel] (no subject)

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