Chemical Forums

Please login or register.

Login with username, password and session length

Sponsored links

Pages: 1 ... 3 4 [5] 6 7 8   Go Down

Author Topic: Sandbox?  (Read 83128 times)

0 Members and 1 Guest are viewing this topic.

curiouscat

  • Chemist
  • Sr. Member
  • *
  • Mole Snacks: +121/-35
  • Offline Offline
  • Posts: 3005
Re: Sandbox?
« Reply #60 on: May 04, 2014, 02:59:28 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.
Logged

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #61 on: May 04, 2014, 03:22:35 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?
Logged

Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Mole Snacks: +1628/-395
  • Offline Offline
  • Gender: Male
  • Posts: 24877
  • I am known to be occasionally wrong.
    • Chembuddy
Re: Sandbox?
« Reply #62 on: May 04, 2014, 08:50:01 AM »

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.
Logged
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info, pH-meter.info, PZWT_s1

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #63 on: May 04, 2014, 04:25:10 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.
Logged

Xenonman

  • Regular Member
  • ***
  • Mole Snacks: +1/-0
  • Offline Offline
  • Posts: 55
Re: Sandbox?
« Reply #64 on: May 13, 2014, 11:39:34 AM »

C1CCC(=O)CC1
c1ccccc1
c1ccccc2cccc12 <- naphthalene attempt  #1
c1cccc2ccccc12  ;D
c1ccccc1N=C1CCC=CC1
C#[C-][Na+] What's with that carbon charge? o-o
Logged
Honeste vivere, alterum non laedere, suum cuique tribuere.

curiouscat

  • Chemist
  • Sr. Member
  • *
  • Mole Snacks: +121/-35
  • Offline Offline
  • Posts: 3005
Re: Sandbox?
« Reply #65 on: May 13, 2014, 05:08:57 PM »

C#[C-][Na+] What's with that carbon charge? o-o

You wanted Sodium acetylide?

C#C[Na]

Logged

Borek

  • Mr. pH
  • Administrator
  • Deity Member
  • *
  • Mole Snacks: +1628/-395
  • Offline Offline
  • Gender: Male
  • Posts: 24877
  • I am known to be occasionally wrong.
    • Chembuddy
Re: Sandbox?
« Reply #66 on: May 13, 2014, 08:36:20 PM »

Still, these charges look off. Must be some indigo quirk.
Logged
ChemBuddy chemical calculators - stoichiometry, pH, concentration, buffer preparation, titrations.info, pH-meter.info, PZWT_s1

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #67 on: May 26, 2014, 11:45:54 PM »

This is an image test\\

I used
 + Additional Options...
Logged

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #68 on: May 27, 2014, 12:04:40 AM »

This is an text test\\

I used
 + Additional Options...
Logged

Xenonman

  • Regular Member
  • ***
  • Mole Snacks: +1/-0
  • Offline Offline
  • Posts: 55
Re: Sandbox?
« Reply #69 on: May 27, 2014, 02:22:17 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.
Logged
Honeste vivere, alterum non laedere, suum cuique tribuere.

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #70 on: July 16, 2014, 12:19:36 AM »

can we do InChI here
Logged

billnotgatez

  • Global Moderator
  • Sr. Member
  • ***
  • Mole Snacks: +207/-55
  • Offline Offline
  • Gender: Male
  • Posts: 3747
Re: Sandbox?
« Reply #71 on: August 19, 2014, 07:35:51 PM »



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 19, 2014, 08:15:06 PM by billnotgatez »
Logged

curiouscat

  • Chemist
  • Sr. Member
  • *
  • Mole Snacks: +121/-35
  • Offline Offline
  • Posts: 3005
Re: Sandbox?
« Reply #72 on: August 19, 2014, 08:41:40 PM »


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

curiouscat

  • Chemist
  • Sr. Member
  • *
  • Mole Snacks: +121/-35
  • Offline Offline
  • Posts: 3005
Re: Sandbox?
« Reply #73 on: August 19, 2014, 08:43:11 PM »



CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC

CCCCCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCCCCCCCCCCCC

Logged

curiouscat

  • Chemist
  • Sr. Member
  • *
  • Mole Snacks: +121/-35
  • Offline Offline
  • Posts: 3005
Re: Sandbox?
« Reply #74 on: August 19, 2014, 08:44:18 PM »

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
Logged
Pages: 1 ... 3 4 [5] 6 7 8   Go Up
 

Mitch Andre Garcia's Chemical Forums 2003-Present.

Page created in 0.071 seconds with 43 queries.