We can devote some thread to testing and delete the content now and then, no problem.
This would be useful, I also never get Tex right first time.Just had a thought, can you PM yourself to test it?
You can PM yourself Tex to test it.
The following site has a nice sandbox for testing out LaTeX code (and is a good reference as well).
http://www.forkosh.com/mimetextutorial.html
Apparently SMILES don't like new lines in the SMILES code. Obvious, but I have never thought about it earlier.
Not always good for forum formatting, but apparently the engine survived.
Although rendered image is not following IUPAC suggestions - it should be more compact. There are things that can be improved in the indigo, so far one of my suggestions made its way into the code (but I have no idea when it is will be released).
Although rendered image is not following IUPAC suggestions - it should be more compact.
c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23
Incidently shouldn't the molecule have 60 C entities since it's a C60? Was surprised that the Wikipedia / Chemspider strings only went up to C11. What gives?
If desired, digits denoting ring closures can be reused.
Though this might have been a better way to render it (also as per Borek's very nice IUPAC guidelines):
(https://www.chemicalforums.com/proxy.php?request=http%3A%2F%2Fupload.wikimedia.org%2Fwikipedia%2Fcommons%2Fthumb%2F3%2F33%2F%252818%2529Annulene.svg%2F166px-%252818%2529Annulene.svg.png&hash=377fc6e285ebd6dbc5f44d8b9e59ebf97353858f)
All I can do is to forward these problems to the Indigo team (and be sure I will, although I know they are having a time off right now).
If desired, digits denoting ring closures can be reused.
And apparently that's what is done here.
You can PM yourself Tex to test it.
Looks a bit ugly here... ???
Another thing to report, once I am sure it is something to report :-\
Turned out problems with C60 are somewhere on our side - I was unlucky enough to hit two separate bugs on the forum and on my own computer, I assumed if it doesn't work here nor there it must be a problem with the SMILES renderer - but that's not the case.
Did you have to do a lot of coding to integrate SMILES on "our side"? Wondering what "our side" bugs are like..
Did you have to do a lot of coding to integrate SMILES on "our side"? Wondering what "our side" bugs are like..
Something like several hours to modify forum sources - including time needed to find out how the BBC tags are analyzed and where. But it took several days to compile the renderer, as we discussed in the past.
And I have no idea what the bug is - yet. Most likely % sign is treated incorrectly. Trick is, I don't pass it - I have modified the program so that what is passed is just a hexadecimal representation of the original SMILES (so 434F is passed instead of CO), this way I don't have to care about the data sanitization (assuming the renderer just ignores incorrect input; I bet it does).
Was trying to throw Fullerenes at SMILES for fun but can't seem to make it work. Any ideas?
Buckministerfullerene
Stealing the SMILES string off ChemSpider / Wikipedia:
and
Hm, when chirality doesn't matter isn't it better to just show the molecule as?
I have no idea how the racemic mixture SHOULD be represented?
In this particular case I would not use neither SILES nor LaTeX. Call it a personal preference.
Did I miss any
SMILES at Daylight site
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html
SMILES at wikipedia
http://en.wikipedia.org/wiki/SMILES
ChemSketch
http://www.acdlabs.com/download/
LaTeX
http://en.wikibooks.org/wiki/LaTeX/Mathematics)
Yes, I wrote states as subscripts. That's the way it's done around here.
Yes, I wrote states as subscripts. That's the way it's done around here.
IUPAC rules are clear and they are defined to be used by everyone.
IUPAC rules are clear and they are defined to be used by everyone.
Yes the rules are clear but how does one mandate everyone to use them? :)
Technically you don't, but it is a matter of being clear and unambiguous. What is VO2+? IUPAC rules tell you how to write it in an unambiguous way, why not stick to them?
Strange. Why C(C(CO)O)O when OCC(O)CO is much simpler? Perhaps wiki has some computer generated code.
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.
What's with that carbon charge? o-o
I can't have Li in smiles because the forum automatically converts [ Li ] (without spaces) to [list][li].
Any solution to this problem? [/list]
3-pentadecylphenol
http://pubchem.ncbi.nlm.nih.gov/compound/3-Pentadecylphenol#section=Top
URUSHIOL (15:3) CAS: 83543-37-7 Formula:C21 H30 O2 MolWeight:314.466
http://www.chemcd.com/product/CCD02755975.html
Wonder how nature synthesizes these molecules. What pathways I mean.I would be itching to find out as well (pun intended) >:D
This came from clcking on an icon above |
This came | from a |
BB Code | Generting |
Code I have | Working from |
Office | Excel |
Leith2 |
This came | from a |
BB Code | Generting |
Code I have | Working from |
Office | Excel |
This came |
BB Code |
[td="bgcolor:#FFFF00"]This came |
[td="bgcolor:#FFC000"]BB Code |
This came | from a |
Modified BB Code | Generting |
Code I have | Working from |
Office | Excel |
Per 100g | per 12.3g | per 17.5g | |
Kcal | 350 | 59.5 | 43.05 |
Fat | 0.3 | 0.051 | 0.0369 |
Protein | 85 | 14.45 | 10.455 |
Carbohydrates | 0.1 | 0.017 | 0.0123 |
Sugars | 0.1 | 0.017 | 0.0123 |
Water | 11 | 1.87 | 1.353 |
Total dietary fibre | 0 | 0 | 0 |
Cholesterol | 0 | 0 | 0 |
Mineral | 1.7 | 0.289 | 0.2091 |
Vitamin B6 | 0.00001 | 0.0000017 | 0.00000123 |
Niacinequivalent | 0.0001 | 0.000017 | 0.0000123 |
Sodium | 0.06 | 0.0102 | 0.00738 |
Potassium | 0.07 | 0.0119 | 0.00861 |
Magnesium | 0.011 | 0.00187 | 0.001353 |
Copper | 0.00005 | 0.0000085 | 0.00000615 |
Zinc | 0.0002 | 0.000034 | 0.0000246 |
Chloride | 0.1 | 0.017 | 0.0123 |
Fluoride | 0.00003 | 0.0000051 | 0.00000369 |
Iodide | 0.000006 | 0.00000102 | 7.38E-07 |
Manganese | 0.00004 | 0.0000068 | 0.00000492 |
Sulphur | 0.1 | 0.017 | 0.0123 |
Arginine | 7.8 | 1.326 | 0.9594 |
Cystin | 0 | 0 | 0 |
Histidine | 0.64 | 0.1088 | 0.07872 |
Isoleucine | 1.45 | 0.2465 | 0.17835 |
Leucine | 3.6 | 0.612 | 0.4428 |
Lysine | 3.95 | 0.6715 | 0.48585 |
Methionine | 0.5 | 0.085 | 0.0615 |
Phenylalanine | 2.1 | 0.357 | 0.2583 |
Threonine | 1.9 | 0.323 | 0.2337 |
Tryptophane | 0.003 | 0.00051 | 0.000369 |
Tyrosine | 0.27 | 0.0459 | 0.03321 |
Valine | 2.45 | 0.4165 | 0.30135 |
Alanine | 10.5 | 1.785 | 1.2915 |
Aspartic acid | 6.4 | 1.088 | 0.7872 |
Glutamic acid | 10.5 | 1.785 | 1.2915 |
Glycine | 23.9 | 4.063 | 2.9397 |
Proline | 14.2 | 2.414 | 1.7466 |
Serine | 3.65 | 0.6205 | 0.44895 |
essent. amino acids | 22 | 3.74 | 2.706 |
nonessent. amino acids | 63.8 | 10.846 | 7.8474 |
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I think this thread should be a sticky
Good idea.
I thought it was at one stage, maybe things were broken on an update.
The following site has a nice sandbox for testing out LaTeX code (and is a good reference as well).I used this all the time and the sandbox doesn't seem to be there any more. Am I the only one with this problem?
http://www.forkosh.com/mimetextutorial.html
[tex] Situation 1 --> (R) = \frac{(P_1 . V_1)}{(n_1 . T_1) } [/tex]
[tex] Situation 1 \Longrightarrow~~ (R) = \frac{(P_1 \cdot V_1)}{(n_1 \cdot T_1) } [/tex]
[tex] Situation 2 \longrightarrow~~ (R) = \frac{(P_2 \cdot V_2)}{(n_2 \cdot T_2) } [/tex]
H2SO4 + NaOH = Na2SO4 + H2O
2NaOH(aq)+H2SO4(aq)→2H2O(l)+Na2SO4(aq)