On 02/06/2010 23:22, horgerj wrote:
>
> I've got a question for you experts about a problem I'm having working with
> HyperChem (.hin) files.
>
> If you're unfamiliar with the format, a .hin file is set up like so:
>
> forcefield mm+
> sys 0
> view 40 1 55 15 1 0 0 0 1 0 0 0 1 0 0 -55
> box 15.631 16.244 32.635
> mol 1
> atom 4 C62 C ** - 0 4.85811 -5.05185 9.15738 1 2 s
> atom 2 C63 C ** - 0 4.77371 -4.35986 7.92378 3 3 s 1 s 4 s
> atom 3 C64 C ** - 0 4.38762 -3.00350 7.88788 1 2 s
> atom 1 C69 C ** - 0 5.12540 -5.05835 6.74239 1 2 s
> endmol 1
> mol 2
> [more atoms]
> endmol 2
>
> ... and so on, where each mol-endmol block corresponds to disconnected
> fragments.
>
> I'm working in Visual Basic, and when I try to do a simple hin -> PDB
> conversion, I seem to only get output for the first molecule defined in the
> hin file. Here's the code I'm using:
>
> Dim OBConv As New OBConversion()
> Dim Mol As New OBMol()
>
> OBConv.SetInFormat("hin")
> OBConv.SetOutFormat("pdb")
>
> OBConv.ReadString(Mol, Input.Text)
> Output.Text = Output.Text + OBConv.WriteString(Mol, False)
>
> I'm sure I'm missing something simple - how do I load all of the separate
> fragments from the .hin file? Also, once I've done that, is the information
> about which fragment contains which atoms retained anywhere?
>
OBConversion::ReadString() works on single molecules. To convert
multiple molecules, read and write in a loop until ReadString returns
false.
If you just wanted to convert between file formats the command line or
GUI is easier:
babel infile.hin outfile.pdb
Chris
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