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[资源] 【讨论】关于hyperchem自动获取参数

使用hyperchem软件计算分子的描述符参数是比较简单的一件事，但是如果要计算很多的分子就必然需要能够自动计算并获取参数。我尝试使用Excel的vba功能通过DDE（动态数据交互）调用hyperchem，在该软件的安装目录的DirHyperchem/CDK/excel下有一个例子Hyper_VBA.xls，我在其基础上做了改进，代码如下：
Private Const n = 5, molpath$ = "C:\Hyper80\Samples\Aromatic\", hcpath$ = "C:\Hyper80\Program\"
Dim Channel, NewChan, wsn$, wbn$, datreq$(n)
Public Sub Calc()
On Error GoTo ErrorHandler
datreq$(1) = "total-energy"
datreq$(2) = "stretch-energy"
datreq$(3) = "bend-energy"
datreq$(4) = "torsion-energy"
datreq$(5) = "nonbond-energy"
Range("A2"

.Select
wsn$ = ActiveSheet.Name ' Gets the names of the active worksheet and workbook
wbn$ = ActiveWorkbook.Name
MsgBox "Make sure this is the correct path of HyperChem & the needed files:" & Chr(13) & Chr(13) & hcpath$ + "chem.exe" & Chr(13) & "" & molpath$ & "filename.hin"
Shell hcpath$ + "chem.exe", 6 '6 means non-selected iconized window.
Channel = Application.DDEInitiate("HyperChem", "System"

### NewChan = Application.DDEInitiate("HCQSAR", "System"

Application.DDEExecute Channel, "[query-response-has-tag(no)]"
### Application.DDEExecute NewChan, "[qsar-property logp]"
CurrentCell = ActiveCell.FormulaR1C1
Do While Not CurrentCell = ""
'Reads the molecule into the HyperChem and switches to Molecular Mechanic Calculation
      Application.DDEExecute Channel, "[file-format(hin)][open-file(" + molpath$ & Selection() & ".hin)]"
      Application.DDEExecute Channel, "[calculation-method molecular-mechanics]"
      Application.DDEExecute Channel, "[molecular-mechanics-method mm+]"
      Application.DDEExecute Channel, "[optim-algorithm polakribiere]"
      Application.DDEExecute Channel, "[optim-convergence 0.1]" '收敛标准
Application.DDEExecute Channel, "[optim-max-cycles 100]" '最大优化回数
Application.DDEExecute Channel, "[do-optimization]"
      Application.DDEExecute Channel, "[do-single-point]"
###    Application.DDEExecute NewChan, "[do-calculation]"
###    Application.DDERequest NewChan, "[QSARResult]"
         For ci = 1 To n
            ActiveCell.Offset(rowOffset:=0, columnOffset:=ci).Value = Application.DDERequest(Channel, datreq$(ci))
         Next
      ActiveCell.Offset(rowOffset:=1, columnOffset:=0).Select
      CurrentCell = ActiveCell.FormulaR1C1
Loop
Application.DDEExecute Channel, "[menu-file-exit]"
Application.DDETerminate Channel
Exit Sub

ErrorHandler: ' Error-handling routine.
Dim Msg As String
Dim Style, Response
Msg = "Error # " & Str(Err.Number) & " was generated by " _
   & Err.Source & Chr(13) & Err.Description _
   & Chr(13) & Chr(13) & "Resume?"
Style = vbYesNo + vbCritical + vbDefaultButton2
Response = MsgBox(Msg, Style, "Error", Err.HelpFile, Err.HelpContext)
If Response = vbYes Then: Resume
End Sub
不过很可惜，我始终不能调用QSAR计算模块，虽然我参照其文档使用了Application.DDEInitiate("HCQSAR", "System"

（相关语句在代码中前面标示了###），运行时总是体现“不问访问远程数据”的诡异错误。
其中excel中内容为：
Molecule Total Stretch Bend Torsion vdW
benzene
在此我仅作为抛砖引玉了，盼望有高人解决！！

[ Last edited by zdhlover on 2009-11-15 at 13:36 ]

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