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Topic: Sandbox?  (Read 93365 times)

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Offline curiouscat

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Re: Sandbox?
« Reply #60 on: May 04, 2014, 08:59:28 AM »
Strange. Why C(C(CO)O)O when OCC(O)CO is much simpler? Perhaps wiki has some computer generated code.

Yes indeed. That convoluted version is almost impossible to create by hand accidentally.

Offline billnotgatez

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Re: Sandbox?
« Reply #61 on: May 04, 2014, 09:22:35 AM »
A side note
When I looked up the smiles for the Cobalt oxides WIKI was different than SPIDER
But they both had the same for the Glycerin (Glycerol)

Is there a source for "standard smiles" compounds?

Offline Borek

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Re: Sandbox?
« Reply #62 on: May 04, 2014, 02:50:01 PM »
SMILES are good for organic compounds, with well defined structure (bonds between atoms). Most inorganic compounds are more ionic and don't have easily separated molecules, so they may have well defined crystal structure (ie respective positions of atoms in the crystal) but no typical "bonds" yielding structure similar to the one in organic molecules.

IOW: SMILES are a good equivalent of stick and ball models, but not so good for infinite crystals.
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Offline billnotgatez

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Re: Sandbox?
« Reply #63 on: May 04, 2014, 10:25:10 PM »
Quote
IOW: SMILES are a good equivalent of stick and ball models, but not so good for infinite crystals.
Somewhere deep in my cranial cavity a light bulb is starting to illuminate.

Offline Xenonman

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Re: Sandbox?
« Reply #64 on: May 13, 2014, 05:39:34 PM »
C1CCC(=O)CC1
c1ccccc1
c1ccccc2cccc12 <- naphthalene attempt  #1
c1cccc2ccccc12  ;D
c1ccccc1N=C1CCC=CC1
C#[C-][Na+] What's with that carbon charge? o-o
Honeste vivere, alterum non laedere, suum cuique tribuere.

Offline curiouscat

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Re: Sandbox?
« Reply #65 on: May 13, 2014, 11:08:57 PM »
C#[C-][Na+] What's with that carbon charge? o-o

You wanted Sodium acetylide?

C#C[Na]


Offline Borek

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Re: Sandbox?
« Reply #66 on: May 14, 2014, 02:36:20 AM »
Still, these charges look off. Must be some indigo quirk.
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Offline billnotgatez

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Re: Sandbox?
« Reply #67 on: May 27, 2014, 05:45:54 AM »
This is an image test\\

I used
 + Additional Options...

Offline billnotgatez

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Re: Sandbox?
« Reply #68 on: May 27, 2014, 06:04:40 AM »
This is an text test\\

I used
 + Additional Options...

Offline Xenonman

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Re: Sandbox?
« Reply #69 on: May 27, 2014, 08:22:17 PM »
N1(C)C(=O)N(C)C2=C(C1(=O))N(C)C=N2
I can't believe it actually worked o.o
I'll go get a cookie.
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Offline billnotgatez

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Re: Sandbox?
« Reply #70 on: July 16, 2014, 06:19:36 AM »
can we do InChI here

Offline billnotgatez

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Re: Sandbox?
« Reply #71 on: August 20, 2014, 01:35:51 AM »


Hexadecane
CCCCCCCCCCCCCCCC
1-hexadecanol
CCCCCCCCCCCCCCCCO
hexadecanal
CCCCCCCCCCCCCCCC=O
hexadecanoic acid
CCCCCCCCCCCCCCCC(=O)O
Ethyl hexadecanoate
CCCCCCCCCCCCCCCC(=O)OCC
2-HEXADECANONE
O=C(CCCCCCCCCCCCCC)C

« Last Edit: August 20, 2014, 02:15:06 AM by billnotgatez »

Offline curiouscat

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Re: Sandbox?
« Reply #72 on: August 20, 2014, 02:41:40 AM »

Just idly wondering whether it will bend or scroll  >:D
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Offline curiouscat

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Re: Sandbox?
« Reply #73 on: August 20, 2014, 02:43:11 AM »


CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC

CCCCCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCCCCCCCCCCCC


Offline curiouscat

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Re: Sandbox?
« Reply #74 on: August 20, 2014, 02:44:18 AM »
This is fun..

CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC

CCCC#CCCC#CCCC#CCCC#CCCC#CCCC#CCCC

CCC#CCC#CCC#CCC#CCC#CCC#CCC#CCC#CCC

CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC

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