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SMARTS search query

Gravestock David GBJH


Hi,

 

I was wondering if somebody could help me out with generating a SMARTS pattern.

 

I wish to search for 5-/6-membered heteroaryl boronic acids/esters alpha to a non-hydrogen substituent.

 

I have done a search using the following SMARTS

[!#1]*1*****1[#5]

[!#1]*1****1[#5]

But this of course also brings back carbocyclic compounds.  Is there a way of also specifying the fact that it needs to be a heteroaryl ring?

 

Any help will be much appreciated.

 

Many thanks,

David


Syngenta Limited, Registered in England No 2710846; Registered Office : Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom




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Re: SMARTS search query

steveR
You could try some sort of recursive SMARTS on the first ring atom, e.g.
[!#1][$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1*****1[#5]
[!#1][$(*[!#6]),$(*@*[!#6]),$(**@*[!#6])]1****1[#5]

You could also fold the [!#1] into the atom it is attached to, e.g.
[H0;$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1*****1[#5]
[H0;$(*[!#6]),$(**@[!#6]),$(**@*[!#6])]1****1[#5]


The '@' ring bond designator stops the heteroatom simply matching either the boron or the oxygen attached to the boron.

Steve

On 7 March 2017 at 09:52, Gravestock David GBJH <[hidden email]> wrote:


Hi,

 

I was wondering if somebody could help me out with generating a SMARTS pattern.

 

I wish to search for 5-/6-membered heteroaryl boronic acids/esters alpha to a non-hydrogen substituent.

 

I have done a search using the following SMARTS

[!#1]*1*****1[#5]

[!#1]*1****1[#5]

But this of course also brings back carbocyclic compounds.  Is there a way of also specifying the fact that it needs to be a heteroaryl ring?

 

Any help will be much appreciated.

 

Many thanks,

David


Syngenta Limited, Registered in England No 2710846; Registered Office : Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom




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dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
projects. Get started today and enter our developer competition.
http://sdm.link/oxford
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dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
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Re: SMARTS search query

Noel O'Boyle
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In reply to this post by Gravestock David GBJH
Best to code it but an imperfect replacement might be a ! with the recursive smarts for a carbocyclic ring. Alternatively match the ones you don't want first and then exclude them. Best to avoid #1 by the way.

On 7 Mar 2017 10:09 a.m., "Gravestock David GBJH" <[hidden email]> wrote:


Hi,

 

I was wondering if somebody could help me out with generating a SMARTS pattern.

 

I wish to search for 5-/6-membered heteroaryl boronic acids/esters alpha to a non-hydrogen substituent.

 

I have done a search using the following SMARTS

[!#1]*1*****1[#5]

[!#1]*1****1[#5]

But this of course also brings back carbocyclic compounds.  Is there a way of also specifying the fact that it needs to be a heteroaryl ring?

 

Any help will be much appreciated.

 

Many thanks,

David


Syngenta Limited, Registered in England No 2710846; Registered Office : Syngenta, Jealott's Hill International Research Centre, Bracknell, Berkshire, RG42 6EY, United Kingdom




This message may contain confidential information. If you are not the designated recipient, please notify the sender immediately, and delete the original and any copies. Any use of the message by you is prohibited.

------------------------------------------------------------------------------
Announcing the Oxford Dictionaries API! The API offers world-renowned
dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
projects. Get started today and enter our developer competition.
http://sdm.link/oxford
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
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------------------------------------------------------------------------------
Announcing the Oxford Dictionaries API! The API offers world-renowned
dictionary content that is easy and intuitive to access. Sign up for an
account today to start using our lexical data to power your apps and
projects. Get started today and enter our developer competition.
http://sdm.link/oxford
_______________________________________________
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