Hi All,
Any thoughts on the change in the way substructure searches are carried out
using .find("SMARTS", SMARTSstring), described in the previous email?
Unless I am missing something, there seems to be a big change in the
behaviour of such searches, and any help would be most welcome.
With thanks,
Mike
Dr Mike Casey
School of Chemistry
UCD
Dublin
01 716 2420
On 6 May 2016 at 18:03, Mike Casey <mike.ca...@ucd.ie> wrote:
> Thanks Bob.
>
> I was already replacing \ with \\ in the expected string, but, as you say
> a second escape is necessary. The student-generated string comes from
> JSME, so Otis's tactic is a good solution in that case.
>
> Mike
>
>
>
> Dr Mike Casey
> School of Chemistry
> UCD
> Dublin
> 01 716 2420
>
> On 6 May 2016 at 17:55, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> Ah, yes. Escaping those back-slashes may be the issue.
>>
>> $ load $2-butene
>> C4H8
>>
>> $ print {*}.find("SMILES","C/C=C/C")
>> ({0:11})
>> $ print {*}.find("SMILES","C/C=C\C")
>> ({0:11})
>> $ print {*}.find("SMILES","C/C=C\\C")
>> ({})
>>
>> So, you see, the real problem is that we are not getting an error message
>> from that second version. I will see if I can get that happening, although
>> in this particular mode, what will probably be returned is an empty atom
>> set, not a string error.
>>
>> Note that if doing this in JavaScript, you probably have to escape
>> TWICE:
>>
>> Jmol.evaluateVar(jmolApplet0, "{*}.find('SMILES','C/C=C\\\\C')")
>>
>> *Array [ ]*
>>
>>
>> because it has to go through two stages of conversion.
>>
>> Bob
>>
>>
>>
>>
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