Re: [Jmol-users] Compare SMILES Question

2017-03-30 Thread Otis Rothenberger 
Bob,

Thanks. I have a student worksheet with Jmol and JME working together. I 
thought I had to change my JME aromatic setting, but it looks like I dob't have 
to do that.

Otis


--
Otis Rothenberger
o...@chemagic.org
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> On Mar 30, 2017, at 12:33 AM, Robert Hanson  wrote:
> 
> Yes, I think that is appropriate. 
> 
> $ print "C1=CC=CC=C1".find("smiles", "c1c1")
> 6
> $ print "C1=CC=CC=C1".find("smiles", "/aromaticdefined/c1c1")
> 0
> 
> The first allows for different types of aromatic descriptions to be matched; 
> the second does not.
> 
> These "directives" are described in Table 8 of 
> https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0160-4 
> 
> 
> 
> 
> ​
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Re: [Jmol-users] Compare SMILES Question

2017-03-29 Thread Robert Hanson 
Yes, I think that is appropriate.

$ print "C1=CC=CC=C1".find("smiles", "c1c1")
6
$ print "C1=CC=CC=C1".find("smiles", "/aromaticdefined/c1c1")
0

The first allows for different types of aromatic descriptions to be
matched; the second does not.

These "directives" are described in Table 8 of
https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0160-4



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[Jmol-users] Compare SMILES Question

2017-03-29 Thread Otis Rothenberger 
Bob,

I'm writing this question because I discovered that something is working that I 
thought should not work. With Jmol compare SMILES (key studentAnswer), I'm 
getting a match with the following:


C1=CC=CC=C1 (JME)

c1c1 (Jmol)


C1=CC=CC=C1 is the Key

c1c1 is the student answer

This is matching. Is that correct?

Otis

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Otis Rothenberger
o...@chemagic.org
http://chemagic.org


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