November 21, 2024, 09:39:24 AM
Forum Rules: Read This Before Posting


Topic: Sandbox?  (Read 232393 times)

0 Members and 1 Guest are viewing this topic.

Offline curiouscat

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
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.

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
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?

Online Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27852
  • Mole Snacks: +1813/-412
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
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.
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
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

  • Regular Member
  • ***
  • Posts: 55
  • Mole Snacks: +1/-0
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

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
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]


Online Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Posts: 27852
  • Mole Snacks: +1813/-412
  • Gender: Male
  • I am known to be occasionally wrong.
    • Chembuddy
Re: Sandbox?
« Reply #66 on: May 14, 2014, 02:36:20 AM »
Still, these charges look off. Must be some indigo quirk.
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
Re: Sandbox?
« Reply #67 on: May 27, 2014, 05:45:54 AM »
This is an image test\\

I used
 + Additional Options...

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
Re: Sandbox?
« Reply #68 on: May 27, 2014, 06:04:40 AM »
This is an text test\\

I used
 + Additional Options...

Offline Xenonman

  • Regular Member
  • ***
  • Posts: 55
  • Mole Snacks: +1/-0
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.
Honeste vivere, alterum non laedere, suum cuique tribuere.

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
Re: Sandbox?
« Reply #70 on: July 16, 2014, 06:19:36 AM »
can we do InChI here

Online billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Posts: 4431
  • Mole Snacks: +224/-62
  • Gender: Male
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

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
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

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
Re: Sandbox?
« Reply #73 on: August 20, 2014, 02:43:11 AM »


CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC

CCCCCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCCCCCCCCCCCC


Offline curiouscat

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
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

Sponsored Links