Wikipedia:WikiProject Chemistry/IRC discussions/14 October 2008

--- Log opened Tue Oct 14 11:00:03 2008

11:00 &lt;walkerma&gt; Hi Daniel! I think Tony is supposed to show up, too

11:01 &lt;+dmacks&gt; Great!

11:02 &lt;walkerma&gt; Did you have any luck with a validation template?

11:03 &lt;+dmacks&gt; It all depends on whether templates can handle "non-data" characters in the value fields.

11:03 &lt;walkerma&gt; I think that - as with the bot - this may be something where we need just to play around till we find something that works well

11:04 &lt;+dmacks&gt; In that case, "yes I did":) Just need to decide whether we want to do the "bold is good" and/or a standard &lt;ref&gt; or similar tag.

11:04 &lt;walkerma&gt; Is there any way to test the non-data characters idea, and find out empirically (like any organic chemist should)?

11:05 &lt;+dmacks&gt; Moving the data to a *_validated= chembox field is not going to work as well.

11:05 &lt;+dmacks&gt; No, I don't have any grad students to try my hair-brained plans:)

11:07 &lt;walkerma&gt; So what is the next step?

11:08 &lt;+dmacks&gt; I'm trying one as we speak

11:10 &lt;walkerma&gt; I think for deciding bold, ref, colors, the best thing is to get the views of others like PC, Dirk and Tony. Though I've learnt on WP that if necessary, you just go with a consensus of one or two, and let people moan about it afterwards! Otherwise nothing gets done.

11:11 &lt;+dmacks&gt; Alright, formatting breaks drugbox CAS field.

11:12 &lt;walkerma&gt; How about chembox?

11:13 &lt;walkerma&gt; Perhaps test chembox new, which may be less used now than chembox?

11:14 &lt;+dmacks&gt; chembox fields seem to accept formatting except for the SMILES field

11:15 &lt;walkerma&gt; Why would that be?

11:15 &lt;+dmacks&gt; And the ChemSpiderID field.

11:16 &lt;+dmacks&gt; One failure-pattern is if the *box does concatenation or linkifying of the value.

11:17 &lt;+dmacks&gt; (the formatting chars get passed into the link itself, not just the displayed string)

11:18 &lt;walkerma&gt; Is there a way around that?

11:19 &lt;+dmacks&gt; Not without hacking each template individually. Wikipedia (the software) has string-parsing functions, but they're not installed on Wikipedia (the website)

11:19 &lt;+dmacks&gt; Same problem arises for simple &lt;ref&gt; tagging or other "non-data" in the value field.

11:20 -!- ChemSpiderman [n=tony@h87.39.82.166.ip.windstream.net] has joined #wikichem

11:20 &lt;+dmacks&gt; Interesting idea would be to have templates accept secondary/subvalue and "know" how to handle it.

11:21 &lt;walkerma&gt; Can you explain?

11:21 &lt;+dmacks&gt; But I don't know template-syntax well enough to be able to pass two values from one vlue.

11:21 &lt;ChemSpiderman&gt; Sorry I'm late..bilateral rotator cuff injuries...physical therapy ran over. Here niew

11:22 &lt;+dmacks&gt; eew. Welcome!

11:22 &lt;+CheMoBot&gt; user:DMacks has edited Drugbox containing page Bk-MBDB - http://en.wikipedia.org/w/index.php?title=Bk-MBDB&diff=245234692&oldid=243612907 (+15) - Summary: ' acetone'

11:22 &lt;+CheMoBot&gt; Bk-MBDB change: CAS_number ('17762-90-2' -&gt; '{{CASchecked'; UNSET (2))

11:22 &lt;+dmacks&gt; Right now we do "| CAS_number= 12345" and the template passes "12345" to the CAS template.

11:23 &lt;walkerma&gt; Hi Tony!

11:24 &lt;+dmacks&gt; The whole value is treated as the cas#, including any formatting or other chars.

11:24 &lt;+CheMoBot&gt; user:DMacks has edited Drugbox containing page Bk-MBDB - http://en.wikipedia.org/w/index.php?title=Bk-MBDB&diff=245235071&oldid=245234692 (-15) - Summary: ' oops, didn't mean to actually commit that'

11:24 &lt;+CheMoBot&gt; Bk-MBDB change: CAS_number ('{{CASchecked' -&gt; '17762-90-2'; UNSET (2))

11:25 &lt;walkerma&gt; ChemSpiderman: Dmacks is trying some ideas out for getting a CASchecked field or similar into chemboxes & drugboxes

11:25 &lt;+dmacks&gt; I want "| CAS_number= 12345*foo " and have the template pass "12345" and "foo" as separate parameters to the CAS template, which would then know that "12345" is the actual value (as now) but that "foo" should display as something else (a ref-tag, formatting, whatever)

11:26 &lt;walkerma&gt; OK, I see

11:27 &lt;walkerma&gt; Is there anything like quotation marks or noincludes that you can put around to tell it "only read this bit, ignore the rest"

11:27 &lt;walkerma&gt; ?

11:28 &lt;+dmacks&gt; Only at the top level (HTML commenting)...would not be seen anywhere

11:29 &lt;+dmacks&gt; WP formulas seem to do math opts, but cannot do string scanning or parsing at all.

11:30 &lt;walkerma&gt; ChemSpiderman: While dmacks works on that - we wanted your thoughts on how best to format this. There are (correct me if I'm wrong, Daniel) three options on the table:

11:31 &lt;walkerma&gt; 1. Use bold for validated, non-bold for non-validated

11:32 &lt;walkerma&gt; 2. Use red for unchecked (default), yellow for checked but not fully validated, and green for fully validated (or some variation on that)

11:34 &lt;walkerma&gt; 3. Have inline refs for specific pieces of data. This has always been a problem for us - when people try to do that, it breaks the formatting of the box - but at the same time, it would be great to know where that piece of data came from, including if it came from CAS directly

11:35 &lt;walkerma&gt; dmacks: Can we trick WP into thinking that our ref or validation parameter is simply a mathematical operation (which, in a sense, it is)?

11:35 &lt;+dmacks&gt; Explain?

11:37 &lt;walkerma&gt; I'm straying into areas where I have a very crude understanding...

11:38 &lt;walkerma&gt; (Wow, that was fast!)

11:38 &lt;+dmacks&gt; Epbr123 is very good vandal-catcher

11:38 &lt;walkerma&gt; What mathematical operations are allowed? Is it just +. -. x. / ?

11:41 -!- ChemSpiderman [n=tony@h87.39.82.166.ip.windstream.net] has quit [Read error: 110 (Connection timed out)]

11:41 &lt;+dmacks&gt; I think so. Maybe also round and similar simple stuff

11:42 &lt;+dmacks&gt; Can also do numerical comparisons and string equality tests

11:42 &lt;walkerma&gt; I was wondering if simple arrays were allowed such as (12345, 1, 15) for CAS#=12345, 1=validated, 15 = see ref 15

11:43 -!- ChemSpiderman [n=tony@c-68-33-211-217.hsd1.md.comcast.net] has joined #wikichem

11:43 &lt;+dmacks&gt; Nope.

11:43 &lt;ChemSpiderman&gt; got kicked off for the past 10 mins...weird

11:43 &lt;walkerma&gt; We're just brainstorming here

11:44 &lt;+dmacks&gt; Who's our template-wrangler? Dirk?

11:46 &lt;walkerma&gt; If we have a comment in there such as &lt;!-- Validated --&gt;, that doesn't show AFAIK. But is there any way for that to be read without clicking on the Edit tab?

11:46 &lt;+dmacks&gt; not that I know of

11:46 &lt;walkerma&gt; Dirk probably does know a lot, so does PC (I sent him a reminder email, BTW)

11:50 &lt;walkerma&gt; What about having a separate parameter that is associated with the original parameter, such as CAS# = 12345 and CAS#Validation = Yes and CAS#Ref = 2008CAS_list ?

11:50 &lt;+dmacks&gt; That would definitely work.

11:51 &lt;+dmacks&gt; Could even use "presence of *Ref value" to mean "validated" instead of a separate Yes/No field.

11:51 &lt;walkerma&gt; Great! Would it be possible to have "CAS#Validation = yes" turn the CAS# parameter into bold or green?

11:52 &lt;+dmacks&gt; Sure. Once it's passed "separate from the value itself", it can do all those kinds of things.

11:52 &lt;+dmacks&gt; (the whole problem is separating data from metadata.

11:52 &lt;ChemSpiderman&gt; I like Bold green for validated

11:53 &lt;walkerma&gt; dmacks: doesn't having two parameters - one data, one metadata - do exactly that?

11:53 &lt;+dmacks&gt; yes

11:53 &lt;walkerma&gt; Can you give it a try now

11:53 &lt;walkerma&gt; ?

11:54 * dmacks fiddles......

11:55 &lt;walkerma&gt; ChemSpiderman: Thanks for feedback. Any thoughts on yellow, red, black? Italics? Anything else?

11:56 &lt;+CheMoBot&gt; user:DMacks has edited Chembox containing page Boric acid - http://en.wikipedia.org/w/index.php?title=Boric_acid&diff=245241300&oldid=244914472 (+28) - Summary: ' test flagging of info'

11:56 &lt;+CheMoBot&gt; Boric acid add: CASNo_Ref (-&gt; 'CAS500 list'; UNSET (1))

11:57 &lt;ChemSpiderman&gt; If you question re colors/fonts is relative to validated/unvalidated then Bold Green means validated. The question then is what are all the states?

11:58 &lt;walkerma&gt; Yes - what state should "amber" indicate - checked, but not fully validated? Or something else?

11:58 &lt;ChemSpiderman&gt; I would assume two primary - validated (in CAS file) and non-validated (not in CAS file) so why not normal font and black (default) for non-validated (not in CAS file)

11:59 &lt;ChemSpiderman&gt; The authority is CAS so aren't there only two real states?

12:01 &lt;+CheMoBot&gt; user:DMacks has edited Chembox containing page Boric acid - http://en.wikipedia.org/w/index.php?title=Boric_acid&diff=245242300&oldid=245241300 (+1) - Summary: ' test flag-passing'

12:01 &lt;+CheMoBot&gt; Boric acid change: Section1 ('{{Chembox Identifiers' -&gt; '{{Chembox Identifiers3'; UNSET (1))

12:02 &lt;+dmacks&gt; Okay, that works. Not pretty, but "just" need to figure out how deeply to pass the flag.

12:03 -!- Physchim62 [n=chatzill@unaffiliated/physchim62] has joined #wikichem

12:03 -!- mode/#wikichem [+v Physchim62] by ChanServ

12:03 &lt;+dmacks&gt; OTOH, looking at that "deeply" issue, I appear to still hit some problems where the specific data value gets formatted specially.

12:04 &lt;+Physchim62&gt; hi, sorry, I'm late, I was teaching

12:04 &lt;walkerma&gt; What if we have a CAS# that comes from a JACS article? What if we have an InChI that was uploaded by User:Walkerma, and checked by dmacks, outside of the normal validation process?

12:05 &lt;ChemSpiderman&gt; CAS numbers from ACS pubs are not an authority. if they are not in the CAS file they are not validated

12:05 &lt;walkerma&gt; Hi Physchim62! I'm trying to goad dmacks into breaking your nice new chembox template. Go on, dmacks, I dare you to!

12:05 &lt;+Physchim62&gt; most of our numbers are correct

12:05 &lt;+CheMoBot&gt; user:DMacks has edited Chembox containing page Boric acid - http://en.wikipedia.org/w/index.php?title=Boric_acid&diff=245242921&oldid=245242300 (-29) - Summary: ' sorta-works...revert to normal display for now'

12:05 &lt;+CheMoBot&gt; Boric acid change: Section1 ('{{Chembox Identifiers3' -&gt; '{{Chembox Identifiers'; UNSET (1))

12:05 &lt;+CheMoBot&gt; Boric acid del: CASNo_Ref ('CAS500 list' -&gt;;

12:05 &lt;+dmacks&gt; Done:)

12:05 &lt;ChemSpiderman&gt; The definition of validated should be "present in CAS file" (in my opinion)

12:05 &lt;+Physchim62&gt; broken?

12:05 &lt;+Physchim62&gt; OK I'll just have to fic it then!

12:05 &lt;walkerma&gt; Just joking - I hope!

12:06 &lt;ChemSpiderman&gt; I KNOW that most are correct of course...but not validated

12:06 &lt;+dmacks&gt; Well, I was trying to extend some basic features of it, not knowing really how it works *now*, so of course I broke it:/

12:06 &lt;ChemSpiderman&gt; Regarding InChIs...it's not about validation in my mind...the InChI Dlls carry IUPAC validation status BUT depending on what software you use to connect to the DLLs they can be wrong.

12:08 &lt;ChemSpiderman&gt; My suggestion is the we at ChemSpider finish the Wikipedia Services page for you and generate InChIs according to standard settings.

12:08 &lt;walkerma&gt; ChemSpiderman - I guess I mean that we would distinguish between "some guy just uploaded this number" and "this number - although it's not from CAS - is sourced" We might decide to have a policy of "CAS or nothing", and if our relationship with CAS remains cordial, that may be the best way to go. But I'm thinking of the principle - we could be talking about InChIs, SMILES, etc

12:08 &lt;+Physchim62&gt; ChemSpiderman, that is not a sufficient defintion of "validated" - in the CAS 500 there is one duplicated entry

12:08 &lt;+dmacks&gt; Okay, I gotta run, will talk to PC (hi!) or anyone else who understands template syntax later.

12:08 &lt;+dmacks&gt; Students await...

12:09 &lt;ChemSpiderman&gt; bye

12:09 -!- dmacks is now known as dmacks_away

12:09 &lt;+Physchim62&gt; dmacks, I will ake a look to see what havock you have wraught! ;)

12:09 &lt;walkerma&gt; Bye, and thanks a LOT!

12:09 &lt;+dmacks_away&gt; I undid it and/or worked on copies, don't worry:)

12:09 &lt;ChemSpiderman&gt; PC..we should chat about what the duplicate is...is it the same structure with two different CAS numbers?

12:09 &lt;walkerma&gt; Physchim62: Sorry, I had thought that this slightly earlier time would've been better for you

12:10 &lt;+Physchim62&gt; sorry, but I forgot I had a class booked :(

12:10 &lt;+Physchim62&gt; comes from having three jobs at the moment, at least none of my money's in Iceland

12:10 &lt;ChemSpiderman&gt; In order to finish the Wikipedia services page I wanted to make sure we improved structure images. We have done so. Checkout http://www.chemspider.com/blog/time-for-attractive-structure-depictions-on-chemspider.html

12:11 &lt;ChemSpiderman&gt; The user will have the option to use the structure image we generate as a PNG file for upload to Wikipedia when we are done. IF, the ones we are generating are acceptable to the WP community.

12:11 * Physchim62 checks

12:12 &lt;ChemSpiderman&gt; Personally I really like them and we are presently generating 21.5 million new structure images.

12:12 &lt;walkerma&gt; We use standard ACS settings

12:12 &lt;ChemSpiderman&gt; If you REALLY want to see what we are doing I recommend logging in.

12:13 &lt;ChemSpiderman&gt; GO to any structure and click on the EMBED word in red next to a structure...PC will like this. Javascript embedding of structures onto blogs (like Youtube). Different than what we would do for WP.

12:13 &lt;walkerma&gt; I like the example shown in the blog - despite the ambiguous stereochemistry - but it doesn't look like ACS settings to me

12:13 &lt;ChemSpiderman&gt; it is not ACS settings.

12:14 &lt;ChemSpiderman&gt; ANd the web environment is not an ACS publication...

12:14 &lt;ChemSpiderman&gt; my judgement is that web-viewing needs different settings

12:14 &lt;ChemSpiderman&gt; but it's my view...and opinions are like elbows...we all have 'em :-)

12:15 &lt;ChemSpiderman&gt; replace elbow with other body part as appropriate

12:15 &lt;walkerma&gt; No, but we spent a month or two testing out lots of different settings, with different size images, and we came to the unanimous view that we liked the look of the ACS settings on WP pages the best

12:15 &lt;ChemSpiderman&gt; ok...then decision made. Forget the structures

12:16 &lt;walkerma&gt; Yours are nice too, though!

12:16 &lt;ChemSpiderman&gt; We will retain them in the present mode and "maybe" as a service to WP (later) allow download in ACS format

12:16 &lt;ChemSpiderman&gt; For now we have too many other things on our plate and I want to finish the basic services page

12:17 &lt;ChemSpiderman&gt; By the way..I was just reviewing the Microsoft Chem4Word capabilities. They are not even close to ACS settings.

12:18 &lt;+Physchim62&gt; I would prefer that the atomic labels were not in boldface, as it distracts from other points of the structure

12:18 &lt;+Physchim62&gt; (subscript numbers, for example, or boldfaced bonds)

12:19 &lt;walkerma&gt; I have to say, though, these are WAY better than most structures drawn automatically

12:19 &lt;ChemSpiderman&gt; thanks for the feedback...let's not worry about it for now. WP is using ACS settings...

12:19 &lt;walkerma&gt; Most of them are horrible to look at, and can even be ambigous

12:20 &lt;+Physchim62&gt; I would say download a sample of images (five, say) to enwiki (not commons) so that we can test them against a larger readership

12:20 &lt;walkerma&gt; There are problems though - I'm looking at http://www.chemspider.com/Chemical-Structure.7888898.html

12:20 &lt;walkerma&gt; The zoom feature works great now - thanks Tony!

12:20 &lt;walkerma&gt; But...

12:21 &lt;ChemSpiderman&gt; but...

12:21 &lt;walkerma&gt; the zoomed structure looks very different from the original, and in the zoomed structure those bridgehead hydrogens are making some very weird bond angles!

12:22 &lt;ChemSpiderman&gt; that's a structure "layout" issue...

12:22 &lt;ChemSpiderman&gt; a whole different problem

12:22 &lt;ChemSpiderman&gt; layout and image rendering are different issues

12:23 &lt;walkerma&gt; OK, I understand

12:24 &lt;+CheMoBot&gt; user:Walkerma has edited drugbox containing page Brasofensine - http://en.wikipedia.org/w/index.php?title=Brasofensine&diff=245246356&oldid=224601657 (+23) - Summary: ' Upload some validated data'

12:24 &lt;+CheMoBot&gt; Brasofensine change: IUPAC_name ('1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl -8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine' -&gt; '(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]-N-methoxymethanimine'; UNSET (1)) - 'molecular_weight (327.248 g/mol' -&gt; '327.249 g/mol'; UNSET (2)) - 'smiles (CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC' -&gt; 'CN3[C@H]1CC[C@@H]3[C@H](\C=N\OC)[C@H](C1)c2ccc(Cl)c(Cl)c2'; UNSET (1))

12:24 &lt;walkerma&gt; This shows our image: http://en.wikipedia.org/wiki/Image:Brasofensine.png

12:24 &lt;walkerma&gt; which I tihnk looks pretty nice

12:25 &lt;+Physchim62&gt; could be better, IMHO

12:25 &lt;+Physchim62&gt; but I've seen MUCH worse ;)

12:27 &lt;walkerma&gt; Are there features that we could use in WP?

12:27 &lt;ChemSpiderman&gt; I have sent you a preferred image by email

12:27 &lt;walkerma&gt; (features of the new ChemSpider images)

12:28 &lt;ChemSpiderman&gt; I don't know what you can use..they are images,...

12:28 &lt;ChemSpiderman&gt; hold on...

12:29 &lt;walkerma&gt; Thanks, I got it. How was that preferred image made?

12:29 &lt;+Physchim62&gt; dunno. For anthony, the 3-D image functionality is wonderful :)

12:30 &lt;+Physchim62&gt; on 2-D images, there are still some points of ambiguity (which the 3-Ds resolve for ChemSpider, but I'm not sure how we would use them on WP

12:31 &lt;ChemSpiderman&gt; back now...

12:31 &lt;ChemSpiderman&gt; 3D is much better...we are using a new 3D optimizer

12:31 &lt;+Physchim62&gt; yep, I like them :)

12:32 &lt;ChemSpiderman&gt; so, how can you use images from CS? Don't know...maybenot worth the distraction

12:32 &lt;ChemSpiderman&gt; Better things to fix now...

12:33 &lt;ChemSpiderman&gt; like WP services for you

12:33 &lt;+Physchim62&gt; but I think for the time being we still have to be conservative on WP: ie, no, it's not worth the hassle to try to make a bridge *for the minute*

12:33 &lt;walkerma&gt; Antony, I just sent you an email

12:33 &lt;walkerma&gt; re an error message

12:34 &lt;walkerma&gt; I think the best help right now would be in helping us with the validation process.

12:34 &lt;+Physchim62&gt; have we made a decision about marking "validated" Casnos?

12:34 &lt;+Physchim62&gt; CAS numbers

12:34 &lt;ChemSpiderman&gt; Martin.click on embed again. I just did it, in Firefox, worked perfectly

12:34 &lt;walkerma&gt; You have unqique skills (and some neat software) that really facilitate the whole process

12:35 &lt;walkerma&gt; Same thing

12:35 &lt;ChemSpiderman&gt; weird....just did it in two browsers..no problems

12:35 &lt;walkerma&gt; Physchim62: I'll email you an earlier part of the IRC

12:35 &lt;ChemSpiderman&gt; one for us to debug...

12:36 &lt;ChemSpiderman&gt; Yes we have useful software but the majority of curation is manual to catch the real issues.

12:36 &lt;ChemSpiderman&gt; And I am really out of time...I am living in a constant state of overwhelm now...and it's getting worse not better

12:37 &lt;ChemSpiderman&gt; The biggest contribution I want to make right now is to make sure that whatever NEW structures are put onto WP can go on with the correct names, the correct SMILES and InChI and NOT depend so much on other software dependencies.

12:38 &lt;walkerma&gt; OK, I understand. I'm feeling the same way, but I know that once V0.7 is out the door this will become a major priority for me again.

12:39 &lt;walkerma&gt; Antony, could you provide us with ChemSpiderIDs in the SDF, so we can add those into the drugboxes as we curate them?

12:39 &lt;ChemSpiderman&gt; Yes, absolutely. This was always the intent. And....

12:39 &lt;ChemSpiderman&gt; the way I always wanted to do this was to curate a set of structures and...

12:40 &lt;ChemSpiderman&gt; when we all agreed on a set of 500 then I would put all CSIDS, InChIStrings, InChIKeys, IUPAC Names, SMILES into one SDF file for upload

12:40 &lt;ChemSpiderman&gt; So, if we can all agree on a "first 500 file" then I can do that.

12:41 &lt;ChemSpiderman&gt; But, if the SDF file has been edited since I provided it then...

12:41 &lt;walkerma&gt; I thought we already had agreed on that! I'm working with the one you sent me as a birthday present (May 12).

12:41 &lt;ChemSpiderman&gt; we have trouble. There needs to be a master file to work from

12:42 &lt;ChemSpiderman&gt; So, the one I sent you on May 12th is intact? No changes made?

12:42 &lt;walkerma&gt; I can't edit it even if I wanted to, right now!

12:42 &lt;ChemSpiderman&gt; If so then I can generate everything for you easily. But if you've changed any structures at all...

12:42 &lt;ChemSpiderman&gt; :-) true

12:43 &lt;ChemSpiderman&gt; Do you want me to request a copy of ChemFolder for you so you can?

12:43 &lt;walkerma&gt; I haven't changed any structures in the SDF. But we have changed two on WP based on my validation efforts

12:43 &lt;ChemSpiderman&gt; ACD/Labs might say no

12:43 &lt;ChemSpiderman&gt; the ones in the SDF were correct but wrong on WP?

12:43 &lt;walkerma&gt; Or would the Marvin software do the same thing?

12:44 &lt;walkerma&gt; (PC, I sent you an email)

12:44 &lt;ChemSpiderman&gt; Marvin is a drawing package...you need to install SQL serer etc for the database

12:44 &lt;ChemSpiderman&gt; Marvin is drawing applet only

12:45 &lt;walkerma&gt; I was thinking of this part - is it for viewing only?

12:45 &lt;walkerma&gt; http://www.chemaxon.com/product/mview.html

12:46 &lt;ChemSpiderman&gt; mostly viewing but with some editing capabilities.

12:46 &lt;ChemSpiderman&gt; Let me try and get you a copy of CHemFolder..will try

12:47 &lt;walkerma&gt; Re your earlier question, I found that our SDF entry for boromycin omitted two stereocenters. The structure on WP also omitted two, but one of these was different from the one in the SDF! I checked it against a JACS paper, and that had ALL the stereocenters shown. I spoke to Ed, and he added in the two missing ones. Now we do need to update the SDF, because we'll have a different InChI,...

12:47 &lt;walkerma&gt; ...IUPACname, etc

12:48 &lt;ChemSpiderman&gt; ok..send me the molfile and I will update the SDF

12:48 &lt;ChemSpiderman&gt; This is what I need to keep the masterfile intact...the new molfile and the associated chemical name/WP article title

12:48 &lt;+Physchim62&gt; walkerma, I agree with having a parameter CASval = yes/no, but it should be for internal usage at the moment

12:49 &lt;walkerma&gt; But that's the only one where I've found an error

12:49 &lt;ChemSpiderman&gt; good!

12:49 &lt;walkerma&gt; Physchim62:Yes, that's fine if you like. But I'd like to know if it will be possible for us to show the validated data in bold/green, or something like that

12:50 &lt;walkerma&gt; Is there anything else?

12:50 &lt;+Physchim62&gt; yes, it's possible, but do we WANT to do it?

12:50 &lt;+Physchim62&gt; it's easy in fact

12:51 &lt;walkerma&gt; PC: Yes, we do - we want our readers to be able to see - aha, this CAS number is a validated one, that one isn't

12:51 &lt;+Physchim62&gt; sorted then.

12:52 &lt;walkerma&gt; While we're doing tests, I'm happy for it to remain hidden, but surely the goal is to make that information public?

12:53 &lt;walkerma&gt; Physchim62: dmacks was using Boric acid as a test example

12:53 &lt;walkerma&gt; http://en.wikipedia.org/wiki/Boric_acid

12:53 &lt;+Physchim62&gt; I need an admin to do the changes, but the coding isn't difficult. It would work round a separate parameter as discussed earlier

12:53 &lt;walkerma&gt; That has a CAS# from the CAS-validated set

12:53 &lt;walkerma&gt; dmacks is an admin, right?

12:54 &lt;+Physchim62&gt; that's a bad way to do it for CAS, I will think a little bit more and contact dmacks

12:55 &lt;+Physchim62&gt; I can get an admin if I eed one for this sort of thing ;)

12:55 &lt;walkerma&gt; OK, I should probably go soon. Can you let us know what solution you come up with between you?

12:55 &lt;+Physchim62&gt; will do, I have to go myself :(

12:56 &lt;ChemSpiderman&gt; ok..checking out too. Bye

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--- Log closed Tue Oct 14 12:57:01 2008 EDT