My guess is 0. But why not try it? You'll soon work it out, by changing the
position of 's' in the input SMILES, and looking at the contents of vlist.
On 5 July 2018 at 09:43, Leif Peterson <leifepeter...@sbcglobal.net> wrote:
> I was able to complete the .NET coding for a SMARTS pattern search within
> an input SMILES, and am wondering if the loop to check for SMARTS hits
> (below) in each vector element of maplist should start at 0 or 1?
>
> As an example, when using Thiophene's SMILES Cc1ccsc1 and the SMARTS
> pattern [sx2r5], there should be one hit, which does occur when i=1.
> However, I am not sure if the loop need to start at i=0, so is each
> VectorInt inside a VectorVecInt zero-based?
>
> Dim OBConv As New OBConversion()
>
> OBConv.SetInFormat("smi")
>
> Dim Mol As New OBMol()
>
> OBConv.ReadString(Mol, "c1ccsc1")
>
> Dim sp As New OBSmartsPattern
>
> Dim bool As Boolean = sp.Init("[sx2r5]")
>
> bool =sp.Match(Mol)
>
> Dim maplist As New VectorVecInt
>
> Dim vlist As VectorInt
>
> Dim i As Integer
>
> maplist = sp.GetMapList()
>
> For Each vlist In maplist
>
> For i = 1 To vlist.Count
>
> MsgBox(i.ToString)
>
> Next
>
> Next
>
>
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