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?
Thanks very much,
Jacob Horger
--
View this message in context:
http://open-babel.957263.n4.nabble.com/Question-about-parsing-a-hin-file-tp2240938p2240938.html
Sent from the openbabel-discuss mailing list archive at Nabble.com.
------------------------------------------------------------------------------
ThinkGeek and WIRED's GeekDad team up for the Ultimate
GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the
lucky parental unit. See the prize list and enter to win:
http://p.sf.net/sfu/thinkgeek-promo
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
