Re: [Rdkit-discuss] SMARTS pattern
Hi Eduardo,
If I'm understanding what you want to do correctly, then you could try
extending your SMARTS pattern to include a ring bond to a neighbor from
each atom in the ring:
*@*~1~*(@*)~*(@*)~*(@*)~*(@*)~*~1@*
If you only want the indices of the ring atoms, you can then just pick
those out of the match results you get back
-greg
On Tue, Jun 7, 2022 at 7:23 PM Eduardo Mayo
wrote:
> Greetings!!
>
> I hope this email finds you well.
>
> I need a SMARTS pattern that matches this molecule fragment
> [image: image.png]
> The first pattern I used was:
> [*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1
>
> However, it also matches this fragment. This is not the expected behavior
> but it agrees with the pattern, so I tried adding the ring size constrain.
> [image: image.png]
> Now the pattern I am using is this:
> [*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1
>
> It worked quite well but now it fail to find matches in this molecule
> [image: image.png]
>
> Does anyone know what I am doing wrong??
>
> Code:
> ---
>
> m1 = Chem.MolFromSmiles(
> "c1ccc2cc3c(ccc4c5c5c5cc6c7cc8c(cc7c6cc5c34)c3cccnc38)cc2c1")
> m2 = Chem.MolFromSmiles(
> "b12c1c1c(c3ccc4ccc4c3c3c4c5cc[nH]c5c4c13)c1ncc3c3c21")
> m3 = Chem.MolFromSmiles(
> "b1ccbc2c1c1ccoc1c1c2c2ccsc2c2[nH]c3ncc4c(c3c21)=c1n1=4")
>
> p = Chem.MolFromSmarts("[*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1")
> for m, expected_value in zip([m1,m2,m3],[1,2,2]):
> print(len(m.GetSubstructMatches(p)) == expected_value)
>
>
> p = Chem.MolFromSmarts(
> "[*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1")
> for m, expected_value in zip([m1,m2,m3],[1,2,2]):
> print(len(m.GetSubstructMatches(p)) == expected_value)
>
> All the best,
> Eduardo
>
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Re: [Rdkit-discuss] SMARTS pattern
The above solution with !r4 doesn't work because for sssr reasons these
atoms are considered to be in a 4 membered ring also if the 4 membered ring
is "exo" to the central 6 membered one. AFAIK there is no good way to do a
general ring size filter in an atom definition using SMARTS. Below is a
quite ugly, but working solution
def GetSubstructMatches_filtered(mol,pattern):
matches = mol.GetSubstructMatches(pattern)
filtered_matches = []
for match in matches:
if Chem.MolFragmentToSmiles(mol, atomsToUse=match).count("2") == 0:
filtered_matches.append(match)
return tuple(filtered_matches)
m1 =
Chem.MolFromSmiles("c1ccc2cc3c(ccc4c5c5c5cc6c7cc8c(cc7c6cc5c34)c3cccnc38)cc2c1")
m2 =
Chem.MolFromSmiles("b12c1c1c(c3ccc4ccc4c3c3c4c5cc[nH]c5c4c13)c1ncc3c3c21")
m3 =
Chem.MolFromSmiles("b1ccbc2c1c1ccoc1c1c2c2ccsc2c2[nH]c3ncc4c(c3c21)=c1n1=4")
p = Chem.MolFromSmarts("[*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1")
for m, expected_value in zip([m1,m2,m3],[1,2,2]):
print(len(GetSubstructMatches_filtered(m,p)) == expected_value)
how does it work? the function GetSubstructMatches_filtered checks if there
is more than one ring in the substructure (by converting to substruct to
SMILES using atom indices from the GetSubstructMatches result and searching
for "2" in the string) and rejects it if so.
wim
On Tue, Jun 7, 2022 at 8:52 PM Geoffrey Hutchison
wrote:
> Nevermind, x3 won't exclude the fused 4-atom rings from your first
> example. I'll let you know if I think of some other way. :-)
>
>
> I think you'd want something like this, perhaps - to exclude atoms in ring
> size 4?
>
> [*;R2!r4]~1~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~1
>
> I also don't know if you're trying to ensure that each of the atoms are
> aromatic, in which case, you'd want something like:
>
> [a;R2!r4]~1~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~1
>
> Hope that helps,
> -Geoff
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Re: [Rdkit-discuss] SMARTS pattern
> Nevermind, x3 won't exclude the fused 4-atom rings from your first example. > I'll let you know if I think of some other way. :-) I think you'd want something like this, perhaps - to exclude atoms in ring size 4? [*;R2!r4]~1~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~[*;R2!r4]~1 I also don't know if you're trying to ensure that each of the atoms are aromatic, in which case, you'd want something like: [a;R2!r4]~1~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~[a;R2!r4]~1 Hope that helps, -Geoff___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] SMARTS pattern
On Tue, Jun 7, 2022 at 1:39 PM Ivan Tubert-Brohman < ivan.tubert-broh...@schrodinger.com> wrote: > Perhaps using x3 instead (means "number of ring bonds") would work for > your purposes? > Nevermind, x3 won't exclude the fused 4-atom rings from your first example. I'll let you know if I think of some other way. :-) ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] SMARTS pattern
Hi Eduardo,
I believe the problem is that r6 means "in *smallest* SSSR ring of size
", where "smallest" in this context means that, for example, for an atom
at the ring fusion between a 5-member ring and a 6-member ring, r5 would
match that atom but r6 wouldn't.
Perhaps using x3 instead (means "number of ring bonds") would work for your
purposes?
Hope this helps,
Ivan
On Tue, Jun 7, 2022 at 1:22 PM Eduardo Mayo
wrote:
> Greetings!!
>
> I hope this email finds you well.
>
> I need a SMARTS pattern that matches this molecule fragment
> [image: image.png]
> The first pattern I used was:
> [*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1
>
> However, it also matches this fragment. This is not the expected behavior
> but it agrees with the pattern, so I tried adding the ring size constrain.
> [image: image.png]
> Now the pattern I am using is this:
> [*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1
>
> It worked quite well but now it fail to find matches in this molecule
> [image: image.png]
>
> Does anyone know what I am doing wrong??
>
> Code:
> ---
>
> m1 = Chem.MolFromSmiles(
> "c1ccc2cc3c(ccc4c5c5c5cc6c7cc8c(cc7c6cc5c34)c3cccnc38)cc2c1")
> m2 = Chem.MolFromSmiles(
> "b12c1c1c(c3ccc4ccc4c3c3c4c5cc[nH]c5c4c13)c1ncc3c3c21")
> m3 = Chem.MolFromSmiles(
> "b1ccbc2c1c1ccoc1c1c2c2ccsc2c2[nH]c3ncc4c(c3c21)=c1n1=4")
>
> p = Chem.MolFromSmarts("[*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1")
> for m, expected_value in zip([m1,m2,m3],[1,2,2]):
> print(len(m.GetSubstructMatches(p)) == expected_value)
>
>
> p = Chem.MolFromSmarts(
> "[*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1")
> for m, expected_value in zip([m1,m2,m3],[1,2,2]):
> print(len(m.GetSubstructMatches(p)) == expected_value)
>
> All the best,
> Eduardo
>
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[Rdkit-discuss] SMARTS pattern
Greetings!!
I hope this email finds you well.
I need a SMARTS pattern that matches this molecule fragment
[image: image.png]
The first pattern I used was:
[*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1
However, it also matches this fragment. This is not the expected behavior
but it agrees with the pattern, so I tried adding the ring size constrain.
[image: image.png]
Now the pattern I am using is this:
[*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1
It worked quite well but now it fail to find matches in this molecule
[image: image.png]
Does anyone know what I am doing wrong??
Code:
---
m1 = Chem.MolFromSmiles(
"c1ccc2cc3c(ccc4c5c5c5cc6c7cc8c(cc7c6cc5c34)c3cccnc38)cc2c1")
m2 = Chem.MolFromSmiles(
"b12c1c1c(c3ccc4ccc4c3c3c4c5cc[nH]c5c4c13)c1ncc3c3c21")
m3 = Chem.MolFromSmiles(
"b1ccbc2c1c1ccoc1c1c2c2ccsc2c2[nH]c3ncc4c(c3c21)=c1n1=4")
p = Chem.MolFromSmarts("[*;R2]~1~[*;R2]~[*;R2]~[*;R2]~[*;R2]~[*;R2]~1")
for m, expected_value in zip([m1,m2,m3],[1,2,2]):
print(len(m.GetSubstructMatches(p)) == expected_value)
p = Chem.MolFromSmarts(
"[*;R2r6]~1~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~[*;R2r6]~1")
for m, expected_value in zip([m1,m2,m3],[1,2,2]):
print(len(m.GetSubstructMatches(p)) == expected_value)
All the best,
Eduardo
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Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open...
On 12/01/2021 15:10, Fiorella Ruggiu wrote:
Hi Francois,
not sure if you have solved this yet. I believe it won't be possible
to use AllChem.ReplaceSubstructs without breaking the rings or
enumerating them. You can however use reactions for this problem.
Here's an example based on yours:
mol = Chem.MolFromSmiles('O=c1[nH]1')
rxn =
AllChem.ReactionFromSmarts('[c:1](=[O:2])[nH:3]>>[c:1]([O:2])[nH0:3]')
ps = rxn.RunReactants([Chem.MolFromSmiles('O=c1[nH]1')])
Chem.MolToSmiles(ps[0][0])
'Oc1n1'
I was fighting other fires. Thanks a lot for this example!
Hope this helps!
Best,
Fio
On Thu, Jan 7, 2021 at 10:33 PM Francois Berenger
wrote:
Dear list,
I have been trying to replace this SMARTS pattern in a ring:
'c(=O)[nH]'
By this SMILES fragment:
'c(O)n'
My trials using a single SMARTS pattern search then replace
break open the ring, which is not what I want.
My not working trial code:
---
mol = Chem.MolFromSmiles('O=c1[nH]1')
pat = Chem.MolFromSmarts('c(=O)[nH]')
rep = Chem.MolFromSmarts('c(O)n')
res = AllChem.ReplaceSubstructs(mol,pat,rep)
Chem.MolToSmiles(res[0])
'c(n)O'
---
The example molecule is just an example; the ring might be smaller
and/or have more heteroatoms.
Should I use a chemical reaction for this?
Am I forced to describe full rings in both SMARTS patterns?!
I don't want to have to enumerate all the possibilities...
I can make it ~work~ using two replacements:
first 'c(=O)' to 'c(O)'
then
'[nH]' to 'n'
But this is less precise than what I really want
and I believe it will change molecules or places I don't want to
change.
Thanks a lot and happy new year!
F.
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Re: [Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open...
Hi Francois,
not sure if you have solved this yet. I believe it won't be possible to use
AllChem.ReplaceSubstructs without breaking the rings or enumerating them.
You can however use reactions for this problem. Here's an example based on
yours:
mol = Chem.MolFromSmiles('O=c1[nH]1')
rxn = AllChem.ReactionFromSmarts('[c:1](=[O:2])[nH:3]>>[c:1]([O:2])[nH0:3]')
ps = rxn.RunReactants([Chem.MolFromSmiles('O=c1[nH]1')])
Chem.MolToSmiles(ps[0][0])
'Oc1n1'
Hope this helps!
Best,
Fio
On Thu, Jan 7, 2021 at 10:33 PM Francois Berenger wrote:
> Dear list,
>
> I have been trying to replace this SMARTS pattern in a ring:
>
> 'c(=O)[nH]'
>
> By this SMILES fragment:
>
> 'c(O)n'
>
> My trials using a single SMARTS pattern search then replace
> break open the ring, which is not what I want.
>
> My not working trial code:
> ---
> mol = Chem.MolFromSmiles('O=c1[nH]1')
> pat = Chem.MolFromSmarts('c(=O)[nH]')
> rep = Chem.MolFromSmarts('c(O)n')
> res = AllChem.ReplaceSubstructs(mol,pat,rep)
> Chem.MolToSmiles(res[0])
> 'c(n)O'
> ---
>
> The example molecule is just an example; the ring might be smaller
> and/or have more heteroatoms.
>
> Should I use a chemical reaction for this?
>
> Am I forced to describe full rings in both SMARTS patterns?!
> I don't want to have to enumerate all the possibilities...
>
> I can make it ~work~ using two replacements:
> first 'c(=O)' to 'c(O)'
> then
> '[nH]' to 'n'
> But this is less precise than what I really want
> and I believe it will change molecules or places I don't want to change.
>
> Thanks a lot and happy new year!
> F.
>
>
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[Rdkit-discuss] SMARTS pattern replacement inside a ring; without breaking the ring open...
Dear list,
I have been trying to replace this SMARTS pattern in a ring:
'c(=O)[nH]'
By this SMILES fragment:
'c(O)n'
My trials using a single SMARTS pattern search then replace
break open the ring, which is not what I want.
My not working trial code:
---
mol = Chem.MolFromSmiles('O=c1[nH]1')
pat = Chem.MolFromSmarts('c(=O)[nH]')
rep = Chem.MolFromSmarts('c(O)n')
res = AllChem.ReplaceSubstructs(mol,pat,rep)
Chem.MolToSmiles(res[0])
'c(n)O'
---
The example molecule is just an example; the ring might be smaller
and/or have more heteroatoms.
Should I use a chemical reaction for this?
Am I forced to describe full rings in both SMARTS patterns?!
I don't want to have to enumerate all the possibilities...
I can make it ~work~ using two replacements:
first 'c(=O)' to 'c(O)'
then
'[nH]' to 'n'
But this is less precise than what I really want
and I believe it will change molecules or places I don't want to change.
Thanks a lot and happy new year!
F.
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Re: [Rdkit-discuss] SMARTS Pattern and scaffold
Dear Colin,
you might specify the number of implicit Hs that you want on the carbons
of the indazole nucleus, e.g.:
'[#7]1:[#6&h1]:[#6]2:[#6&h1]:[#6&h1]:[#6&h1]:[#6&h1]:[#6]:2:[#7]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1'
This would rule out substituted indazoles.
HTH, cheers
p.
On 02/05/18 09:26, Colin Bournez wrote:
Hello everyone,
I have trouble finding what I want using smarts pattern :
Let's say I have for example these molecules :
smis
=('n2cc1c1n2Cc1c1CC','n2cc1c1n2Cc1c(CC)cc(CCl)cc1','n2cc1c(CC)1n2Cc1c1CC','n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC')
ms = [Chem.MolFromSmiles(x) for x in smis]
Chem.Draw.MolsToGridImage(ms)
So, I have this smarts pattern :
patt =
Chem.MolFromSmarts('[#7]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1')
When I run :
for smi,m in zip(smis,ms):
print(smi,m.HasSubstructMatch(patt))
I have logically :
n2cc1c1n2Cc1c1CC True
n2cc1c1n2Cc1c(CC)cc(CCl)cc1 True
n2cc1c(CC)1n2Cc1c1CC True
n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC True
My goal is to have :
n2cc1c1n2Cc1c1CC True
n2cc1c1n2Cc1c(CC)cc(CCl)cc1 True
n2cc1c(CC)1n2Cc1c1CC False
n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC False
So precisely, I want to "block" the indazole from any substitutions and
retrieve only molecules with changes on the phenyl.
Thanks in advance.
Colin Bournez
-- *Colin Bournez* PhD Student, Structural Bioinformatics &
Chemoinformatics Institut de Chimie Organique et Analytique (ICOA),
UMR CNRS-Université d'Orléans 7311 Rue de Chartres, 45067 Orléans,
France T. +33 238 494 577
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[Rdkit-discuss] SMARTS Pattern and scaffold
Hello everyone,
I have trouble finding what I want using smarts pattern :
Let's say I have for example these molecules :
smis
=('n2cc1c1n2Cc1c1CC','n2cc1c1n2Cc1c(CC)cc(CCl)cc1','n2cc1c(CC)1n2Cc1c1CC','n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC')
ms = [Chem.MolFromSmiles(x) for x in smis]
Chem.Draw.MolsToGridImage(ms)
So, I have this smarts pattern :
patt =
Chem.MolFromSmarts('[#7]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1')
When I run :
for smi,m in zip(smis,ms):
print(smi,m.HasSubstructMatch(patt))
I have logically :
n2cc1c1n2Cc1c1CC True
n2cc1c1n2Cc1c(CC)cc(CCl)cc1 True
n2cc1c(CC)1n2Cc1c1CC True
n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC True
My goal is to have :
n2cc1c1n2Cc1c1CC True
n2cc1c1n2Cc1c(CC)cc(CCl)cc1 True
n2cc1c(CC)1n2Cc1c1CC False
n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC False
So precisely, I want to "block" the indazole from any substitutions and
retrieve only molecules with changes on the phenyl.
Thanks in advance.
Colin Bournez
-- *Colin Bournez* PhD Student, Structural Bioinformatics &
Chemoinformatics Institut de Chimie Organique et Analytique (ICOA), UMR
CNRS-Université d'Orléans 7311 Rue de Chartres, 45067 Orléans, France T.
+33 238 494 577
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Re: [Rdkit-discuss] SMARTS pattern matching of canonical forms of aromatic molecules
Start with your benzene molecule
m = Chem.MolFromSmiles('c1c1')
make a pattern using Peter's example, with three aromatic atoms connected
by three aromatic bonds
patt = Chem.MolFromSmarts('a:a:a')
and it's a match:
m.HasSubstructMatch(patt)
>True
Kekulize your mol, and the pattern doesn't match
Chem.rdmolops.Kekulize(m)
m.HasSubstructMatch(patt)
>False
but if you change the smarts pattern to match aromatic atoms connected by
kekulized bonds, it matches
patt2 = Chem.MolFromSmarts('[a]=[a]-[a]')
m.HasSubstructMatch(patt2)
>True
Your original SMARTS query doesn't match, because C in a smarts string is
specifically an aliphatic carbon. Change it to c and it will match. It
would work, if you had removed the aromatic flags when kekulizing
m = Chem.MolFromSmiles('c1c1')
Chem.rdmolops.Kekulize(m, clearAromaticFlags = True)
patt = Chem.MolFromSmarts('[C]=[C]-[C]')
m.HasSubstructMatch(patt)
>True
So when you kekulize, without using the clearAromaticFlags option, then
aromatic atoms will still only match 'a', not 'A', but the bonds will only
match '=' or '-', but not ':' (they will also match '@' or '~', but that's
beside the point here)
As Peter mentions, by default if you read in a kekulized SMILES string, the
mol you create will not be kekulized, but it sounds like you are
intentionally kekulizing before doing substructure matching.
Jason Biggs
On Fri, Sep 8, 2017 at 5:19 PM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> Hello,
>
> Suppose I read in the SMILES of an aromatic molecule e.g., for
> benzene
>
> c1c1
>
> I then want to convert the molecule to a Kekule representation and
> then perform various SMARTS pattern recognition e.g.
>
> [C]=[C]-[C]
>
> I have tried various Kekule commands in RDkit, but I can not figure
> out how to (or if it is possible) to recognize a SMARTS pattern for
> a portion of a molecule which is aromatic, but is currently being
> stored as a Kekule structure.
>
> Also, is it possible to generate and store more than one Kekule
> form in RDkit?
>
> Thank you.
>
> Regards,
> Jim Metz
>
>
>
>
> --
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> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
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Re: [Rdkit-discuss] SMARTS pattern matching of canonical forms of aromatic molecules
Hi, In SMARTS, 'a' matches an aromatic atom. So you would match your molecule with the pattern 'aaa', or if you wanted to restrict yourself to carbons, 'ccc'. This would match whether you created the molecule from a Kekulized or an aromatic SMILES. Remember that it's the molecular recognition code, not the form of the input SMILES, that determines whether a molecule is aromatic. -P. On Fri, Sep 8, 2017 at 6:19 PM, James T. Metz via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > Hello, > > Suppose I read in the SMILES of an aromatic molecule e.g., for > benzene > > c1c1 > > I then want to convert the molecule to a Kekule representation and > then perform various SMARTS pattern recognition e.g. > > [C]=[C]-[C] > > I have tried various Kekule commands in RDkit, but I can not figure > out how to (or if it is possible) to recognize a SMARTS pattern for > a portion of a molecule which is aromatic, but is currently being > stored as a Kekule structure. > > Also, is it possible to generate and store more than one Kekule > form in RDkit? > > Thank you. > > Regards, > Jim Metz > > > > > -- > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > ___ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] SMARTS pattern matching of canonical forms of aromatic molecules
Hello, Suppose I read in the SMILES of an aromatic molecule e.g., for benzene c1c1 I then want to convert the molecule to a Kekule representation and then perform various SMARTS pattern recognition e.g. [C]=[C]-[C] I have tried various Kekule commands in RDkit, but I can not figure out how to (or if it is possible) to recognize a SMARTS pattern for a portion of a molecule which is aromatic, but is currently being stored as a Kekule structure. Also, is it possible to generate and store more than one Kekule form in RDkit? Thank you. Regards, Jim Metz -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
