2010
iPhone apps for Geologists
I’ve updated the mobile science page adding a selection of applications that would be useful to geologists. Read More...
Myriad Helpers
17 December 2010 - Filed in: Applescript
Review of MOE 2010.10
16 December 2010 - Filed in: computational chemistry
UCSF Chimera updated
15 December 2010 - Filed in: Molecular modeling
Chemical Databases
12 December 2010 - Filed in: Cheminformatics
Papers Update
10 December 2010 - Filed in: Reference Management
The open-source cheminformatics initiative
10 December 2010 - Filed in: Cheminformatics
The continued rise of iOS
06 December 2010 - Filed in: Apple Marketshare
With iOS now at 1.36% this exceeds JavaME (0.89%), Adroid (0.31%), Symbian (0.26%) and Blackberry (0.11%). Read More...
MOE Update
02 December 2010 - Filed in: computational chemistry
Chemical Computing Group have announced that MOE 2010.10 will be sent out on the first week of December Read More...
iBabel 3.0 beta
30 November 2010 - Filed in: iBabel Cheminformatics
As I mentioned a little while ago I’m in the process of rewriting iBabel using AppleScriptObjC, and thanks to the invaluable help of AppleScriptObjC Explored by Shane Stanley and the contributors to the MacScripter website I now have the first beta available.
It can be downloaded from here (24MB), this version requires Mac OS X 10.6 or higher and OpenBabel 2.3
Much will seem familiar to previous users of iBabel and the screenshots of the old version give a good overview of the capabilities, whilst the images below highlight a few of the new features.
The “Add title and index” option appends a title (default is Mol, but you can edit this in the adjacent text box) and an index number to multi-molecular files, e.g. Mol 1, Mol 2, Mol 3 etc. This is essential if you want to search files displayed in the “Viewer” since you need a unique identifier for each structure. In many cases the molecules will already have a molecule id.
Another new feature with OpenBabel 2.3 is the ability to generate 2D and 3D coordinates.
Perhaps the biggest changes have come with the “Viewer”, by storing the table data in an array we can use some of the cool ObjC functions such as the continuously updating selection count and the live searching of the “Name” text field. To import records identify the input file using the input button and then click the “Import” button.
The buttons highlighted in green allow the user to delete the highlighted row, delete all the “Selected” rows or clear all records completely. The selection can be modified using the buttons highlighted in pale blue.
There are a selection of supported viewers chosen using the iBabel Preferences. ChemDoodle is an included lightweight javascript library that works very well for most file formats but does not at present support SMILES (you can of course use iBabel to convert SMILES to sdf using the generate 2D option). I’m looking at doing this on the fly but I need to see what the performance hit will be.
For the other viewers, JMOL/JChemPaint are in the application bundle. ChemBioDraw needs to be in the Application folder but only works on some machines (something to do with only supporting 32-bit which I think we will have to wait for CambridgeSoft to address). Because of Java security issues Marvin has to be in the same file structure as the htm page, I think you only need to put an alias to Marvin in the Macintosh HD:Public folder or User:Public folder. the 2D and 3D radio buttons allow you to choose an appropriate display.
It also support JME as the editor but you need to get a copy from Peter Ertl directly and put it in the Public folder.
The PChem button pulls structures from PubChem, this can either be a single structure of a list (here is an example caslist.txt you can download to try).
As you can see the list contains a mixture of systematic names, trivial names, drug names and CAS numbers but the smart people at PubChem sort all that out nicely.
64318-79-2
iodobenzene
trinitrotoluene
anisaldehyde
170729-80-3
nonsense
Clomipramine
Loratidine
108-86-1
63-75-2
Promethazine
Chlorpromazine
The result is two files on your output.smi which contains the successful searches and NoStructure.txt which contains cases where no structure was found. You can then import the file to view the structures.
I’d be delighted to hear of any bugs (honest) any suggestions for how iBabel might be improved.
It can be downloaded from here (24MB), this version requires Mac OS X 10.6 or higher and OpenBabel 2.3
Much will seem familiar to previous users of iBabel and the screenshots of the old version give a good overview of the capabilities, whilst the images below highlight a few of the new features.
The “Add title and index” option appends a title (default is Mol, but you can edit this in the adjacent text box) and an index number to multi-molecular files, e.g. Mol 1, Mol 2, Mol 3 etc. This is essential if you want to search files displayed in the “Viewer” since you need a unique identifier for each structure. In many cases the molecules will already have a molecule id.
Another new feature with OpenBabel 2.3 is the ability to generate 2D and 3D coordinates.
Perhaps the biggest changes have come with the “Viewer”, by storing the table data in an array we can use some of the cool ObjC functions such as the continuously updating selection count and the live searching of the “Name” text field. To import records identify the input file using the input button and then click the “Import” button.
The buttons highlighted in green allow the user to delete the highlighted row, delete all the “Selected” rows or clear all records completely. The selection can be modified using the buttons highlighted in pale blue.
There are a selection of supported viewers chosen using the iBabel Preferences. ChemDoodle is an included lightweight javascript library that works very well for most file formats but does not at present support SMILES (you can of course use iBabel to convert SMILES to sdf using the generate 2D option). I’m looking at doing this on the fly but I need to see what the performance hit will be.
For the other viewers, JMOL/JChemPaint are in the application bundle. ChemBioDraw needs to be in the Application folder but only works on some machines (something to do with only supporting 32-bit which I think we will have to wait for CambridgeSoft to address). Because of Java security issues Marvin has to be in the same file structure as the htm page, I think you only need to put an alias to Marvin in the Macintosh HD:Public folder or User:Public folder. the 2D and 3D radio buttons allow you to choose an appropriate display.
It also support JME as the editor but you need to get a copy from Peter Ertl directly and put it in the Public folder.
The PChem button pulls structures from PubChem, this can either be a single structure of a list (here is an example caslist.txt you can download to try).
As you can see the list contains a mixture of systematic names, trivial names, drug names and CAS numbers but the smart people at PubChem sort all that out nicely.
64318-79-2
iodobenzene
trinitrotoluene
anisaldehyde
170729-80-3
nonsense
Clomipramine
Loratidine
108-86-1
63-75-2
Promethazine
Chlorpromazine
The result is two files on your output.smi which contains the successful searches and NoStructure.txt which contains cases where no structure was found. You can then import the file to view the structures.
I’d be delighted to hear of any bugs (honest) any suggestions for how iBabel might be improved.
CompChem tools
25 November 2010 - Filed in: computational chemistry
Safari extension for Opsin
22 November 2010 - Filed in: safari Cheminformatics
The Unilever Centre for Molecular Science Informatics have been at the forfront at developing tools for the creation and curation of molecular data. OSCAR (Open Source Chemistry Analysis Routines) is software for the semantic annotation of chemistry papers a key part of this is Opsin a name to chemical structure converter. There is now a web interface to the program available and the web services can be accessed by anyone. Whilst this is very useful in its own right the beauty of such services is that other can build tools that access them.
There are a number Safari Extensions described on this site that access similar services and with the help of Matt I'm happy to anounce a new addition.
The Safari Extension for Opsin (download) allows the user to highlight a chemical name in a web page and then control click affords a dropdown menu, click on "Display ... using Opsin" and a small window will open displaying the chemical structure. What is particularly nice is that in addition to providing the structure in png format the same web service also provides the chemical structure in SMILES, InChi and CML format. If you click one of the buttons and the bottom of the structure window the structure will be downloaded in the appropriate format. You can read more about this extension here.
There is a full listing of the Safari Extensions here.
There are a number Safari Extensions described on this site that access similar services and with the help of Matt I'm happy to anounce a new addition.
The Safari Extension for Opsin (download) allows the user to highlight a chemical name in a web page and then control click affords a dropdown menu, click on "Display ... using Opsin" and a small window will open displaying the chemical structure. What is particularly nice is that in addition to providing the structure in png format the same web service also provides the chemical structure in SMILES, InChi and CML format. If you click one of the buttons and the bottom of the structure window the structure will be downloaded in the appropriate format. You can read more about this extension here.
There is a full listing of the Safari Extensions here.
ChemBioDraw and round-trip editing
20 November 2010 - Filed in: Chemical drawing
ChemBioDraw now does round-trip editing in Microsoft Word. Read More...
ChemDoodle and round-trip editing.
19 November 2010 - Filed in: Chemical drawing
ChemDoodle now supports round-trip editing with the latest update of Microsoft Office 2011 (14.0.1). Read More...
Mathematica 8.0
18 November 2010 - Filed in: data analysis
Black Friday
18 November 2010
Black Friday is the day that follows Thanksgiving in the USA; with Thanksgiving on the fourth Thursday of November, this year Black Friday will be November 26. It traditionally marks the beginning of Christmas shopping, and many stores offer substantial reductions and Apple usually has significant savings and this tradition seems to becoming more popular outside the USA.
However I’ve just been sent an email from Amazon suggesting they will be having four days of sales starting from Nov 22, so now we have a Amazon Black Friday Week
I guess that is inflation for you.
However I’ve just been sent an email from Amazon suggesting they will be having four days of sales starting from Nov 22, so now we have a Amazon Black Friday Week
I guess that is inflation for you.
According to the email there will be up to 60% off Nintendo Wii Consoles
Knowledge Miner (yx) updated
16 November 2010 - Filed in: data analysis
Knowledge Miner (yx) has been updated to take advantage of multi-processor machines. Read More...
Another iPhone/iPad app
MObile REagents (MORE) is a scientific app that gives you access to ~680,000 reagents for organic synthesis. Read More...
Metamolecular
11 November 2010
I just thought I mention Metamolecular a company that produces chemistry-based websites, and the important thing is they ensure they work on a Mac. Read More...
Mobile Science Page Updated
Updated the Mobile Science Page.
iResearch was created to allow the user to read American Institute of Physics article content offline and store articles locally. The application caches all content that it receives, and does require a wireless or wifi connection to obtain the content initially and to subsequently update that content.
iResearch was created to allow the user to read American Institute of Physics article content offline and store articles locally. The application caches all content that it receives, and does require a wireless or wifi connection to obtain the content initially and to subsequently update that content.
AppleScritObjC Explored Updated
03 November 2010 - Filed in: Applescript Programming
I’m looking at updating iBabel, to do so I need to migrate to AppleScriptObjC so I’ve been searching the Apple documentation for examples, tutorials etc. and I’ve found a pitiful amount of useful material. Read More...
APBS Updated
28 October 2010 - Filed in: Molecular modeling
Open Babel 2.3.0 released
27 October 2010 - Filed in: Cheminformatics
This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel Read More...
ChemDoodle Updated
26 October 2010 - Filed in: Chemical drawing
AppleScriptObjC Explored
23 October 2010 - Filed in: Applescript
AppleScriptObjC Explored by Shane Stanley is the most advanced, thorough, and in-depth documentation for the creation of AppleScript Objective-C applications. Read More...
ChemSpider Safari Extension Updated
22 October 2010 - Filed in: safari
If you go to the Safari Preferences and select the extensions tab you will see there is an update to the ChemSpider extension. This fixes a broken URL when linking to the ChemSpider website. Read More...
R Updated
22 October 2010 - Filed in: data analysis
MOPAC2009 Updated
22 October 2010 - Filed in: computational chemistry
ChemInformatics scripts Updated
21 October 2010 - Filed in: Applescript
In the Applescript section there are a number of Applescripts that I use to generated calculated properties and descriptors. These make use of the cheminformatics tools provided by ChemAxon. Read More...
Graphing apps for iPhone/iPad
I’ve just updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch. I’ve added a collection of graphing/plotting applications from VVI, these include Graph, Scatter Graph, Least squares and Vvidget. Read More...
QuantumBio
19 October 2010 - Filed in: computational chemistry
Added Theseus
17 October 2010 - Filed in: computational chemistry
FieldView is now available for MacOSX
14 October 2010 - Filed in: computational chemistry
Some time ago Cresset asked about interest in porting FieldView to Mac OSX, well I’m delighted to report that they have just announced that FieldView is now available for Mac OS X. FieldView is a molecular viewer/editor that is designed to show molecules with their associated Field patterns and physicochemical properties. Many molecular visualization/modelling tools seem to assume the charge associated with an atom sits as a point at the center of the nucleus, whilst this makes the computation easy it does not really reflect what the electrostatic surface really “looks like”. Cresset have pioneered the use of field point descriptors to give a more accurate description of the charge around an atom and to enable better comparisons and visualization. This has been shown to be particularly important when trying to understand some molecular interactions such as Aryl-Aryl interactions.
FieldView provides a richer more informative view of how molecules are likely to behave in biological systems.
FieldView enables you to load your structures from SDF and MOL2 files as well as showing results from all Cresset applications. You can import and compare up to 10,000 compounds at once or copy and paste them into FieldView from your favourite drawing package.
Using FieldView you will be able to:
It is excellent we now have FieldView available on the Mac platform, I’d urge all chemists or biologists to download it and give it a trial.
FieldView provides a richer more informative view of how molecules are likely to behave in biological systems.
FieldView enables you to load your structures from SDF and MOL2 files as well as showing results from all Cresset applications. You can import and compare up to 10,000 compounds at once or copy and paste them into FieldView from your favourite drawing package.
Using FieldView you will be able to:
- Create and modify structures using the in-built molecular editor
- Automatically convert structures from 2D to a minimized 3D conformation
- Clone and compare molecules side by side or overlaid using Cresset's unique Field technology
- Understand how a compound’s activity, ADME and toxicity properties vary with their molecular Fields
- View virtual screening results, such as those from FieldScreen, comparing 2D structures with a 3D overlay showing all the Fields of every ligand
- Filter molecules based on the exact mix of properties you need
It is excellent we now have FieldView available on the Mac platform, I’d urge all chemists or biologists to download it and give it a trial.
ICM_Browser Updated
14 October 2010 - Filed in: computational chemistry
Developing Apps for Mobile Science
The latest issue of Journal of Cheminformatics has a paper by Alex Clark describing the work that went into creating a chemistry application for mobile devices including iPad, iPhone and Blackberry. Read More...
DIRAC10 Released
11 October 2010 - Filed in: computational chemistry
DIRAC, a Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations, the DIRAC program computes molecular properties using relativistic quantum chemical methods. Yesterday the release of DIRAC10 was announced with support for the following platforms Linux, AIX, Silicon Graphics, Apple under OS X (10.2 and higher), Sun Solaris, HP, Dec Alpha Read More...
Rapidweaver Resources
08 October 2010 - Filed in: Rapidweaver
Applescript Resources
07 October 2010 - Filed in: Applescript
Molegro Virtual Docker Updated
06 October 2010 - Filed in: computational chemistry
ADF2010 released
04 October 2010 - Filed in: computational chemistry
Added VESTA to alphabetical listing
03 October 2010 - Filed in: Molecular modeling
VESTA is a 3D visualization program for structural models and 3D grid data such as electron/nuclear densities. Read More...
Latest Data from Net Applications
02 October 2010 - Filed in: Marketshare Mac OS X
NWChem Updated
01 October 2010 - Filed in: computational chemistry
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. Read More...
KNIME Updated
01 October 2010 - Filed in: Cheminformatics
MMDS Updated
The iOS (iPhone, iPad, iPod) version of the Mobile Molecular DataSheet version 1.1 is available on the iTunes App Store. Read More...
Rule of 7 Applescript
An applescript to generate and plot physiochemical properties It uses cxcalc from ChemAxon to generate the data and Aabel from Gigawiz to plot the results. Read More...
Mobile Science Updated
I’ve updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch.
Read More...Applescript Resources
23 September 2010 - Filed in: Applescript
ChemBioDraw 12.0.2
21 September 2010 - Filed in: chemdraw Chemical drawing
ChemBioDraw 12.0.2
CambridgeSoft have released an update for the Mac version of ChemBioDraw
Added OpenMM Zephyr
18 September 2010 - Filed in: Molecular modeling
More Science Apps for iPhone/iPad
I’ve updated the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch.
Read More...Roundtrip editing
16 September 2010 - Filed in: chemdraw Chemical drawing
It looks like there is light at the end of the tunnel with regard to the issue of “round trip editing”. Read More...
ChemBioDraw Roundtrip Editing
13 September 2010 - Filed in: Chemical drawing chemdraw
Patent Grabber
11 September 2010
Spectroscopy page updated
10 September 2010 - Filed in: spectroscopy
I’ve just updated the Spectroscopy page, added Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education). Read More...
ChemBioDraw Round Trip Ediiting
09 September 2010 - Filed in: chemdraw Chemical drawing
Added YASARA
04 September 2010 - Filed in: Molecular modeling
Added YASARA a high performance structure visualisation, modelling and simulation program to the alphabetical listing. Read More...
iOS overtakes Linux
The latest marketshare data is in from Net Applications, perhaps the most notable aspect is that they have decided to now merge the data from iPad, iPhone and iPod touch into a single category "iOS". The combined iOS numbers now account for more than 1% of the online browsing share and overtake Linux to become the third most common OS behind Windows (91%) and Mac (5%). I’ve noted the rise of mobile browsing previously and it now accounts for nearly 3% marketshare up from 1% a year ago.
Applescript Resources
29 August 2010 - Filed in: Applescript
EndNote Update
25 August 2010 - Filed in: Reference Management
EndNote X4 has been updated, the new features include:- Import and Search PDFs in EndNote, You can transfer up to 10,000 references between the desktop and Web, new auto-hyperlink between in-text citations and the bibliography and more. Read More...
The new Mac Pro 12 Core
24 August 2010 - Filed in: Apple
LigandScout Review
13 August 2010 - Filed in: Cheminformatics
The Mobile Molecular DataSheet is released on iPhone
The Mobile Molecular DataSheet (MMDS) provides a way to view and edit chemical structure diagrams on an iPhone, iPod or iPad Read More...
ChemDoodle 3.2 has been released
01 August 2010 - Filed in: Chemical drawing
ChemDoodle 3.2 has been released! This upgrade is free of charge to our existing customers. Just open up ChemDoodle and follow the directions to automatically update ChemDoodle. Read More...
WizFolio update
30 July 2010 - Filed in: Reference Management iPad
The latest version of the web-based reference management tool WizFolio has been released, with a Youtube video showing it in action on an iPad.
Read More...Safari Updated
28 July 2010 - Filed in: safari
Apple have released a new version of Safari, possibly the most important feature is that Extensions are now enabled by default.
There is also a new Extensions website.
There are a collection of extensions that might be of use to Chemists here.
There is also a new Extensions website.
There are a collection of extensions that might be of use to Chemists here.
Papers for iPhone/iPad updated
27 July 2010 - Filed in: Reference Management
ChemDoodle Web Components Updated
26 July 2010 - Filed in: Chemical drawing Cheminformatics
ChemDoodle Web Components version 3.1 has been released. This open source HTML5 graphics and cheminformatics library continues to grow in popularity. Read More...
KNIME updated
24 July 2010 - Filed in: Cheminformatics
XQuartz Updated
22 July 2010 - Filed in: X11
ChemSpider Extension Update
21 July 2010 - Filed in: safari
The ChemSpider Extension has now been updated thanks to magnificent work by Matt at Mac OSX Tips, the small window that pops up containing the structure now has a number of additional options highlighted below, if you click on the “3D” button the display changes to a 3D rendering using the Java applet JMOL. If you now click on the “Zoom” button
The structure is displayed in a larger window as shown below. Clicking the “Save” button downloads the structure in .mol format.
Back to list of extensions
The structure is displayed in a larger window as shown below. Clicking the “Save” button downloads the structure in .mol format.
Back to list of extensions
What next for Apple?
21 July 2010 - Filed in: Apple
JSDraw Updated
18 July 2010 - Filed in: Chemical drawing
Safari Extensions
16 July 2010 - Filed in: safari Cheminformatics
A selection of extensions that should be useful for chemists.
Chemspider :- Displays structure of highlighted chemical/drug and links to ChemSpider page.
PubChem :- Search PubChem for the highlighted compound
eMolecules :- Search eMolecules for the highlighted compound
Chemicalize :- Submit the current URL to chemicalize.org
DrugBank :- Search DrugBank for the highlighted compound
CrystalMaker Update
14 July 2010 - Filed in: crystallography
CylView
13 July 2010 - Filed in: computational chemistry
Search ChemSpider Safari Extension
08 July 2010 - Filed in: safari
More Updates
08 July 2010 - Filed in: Cheminformatics
MayaChemTools Update
07 July 2010 - Filed in: computational chemistry Cheminformatics
Avogadro 1.0.1
02 July 2010 - Filed in: computational chemistry
Marvin Update
24 June 2010 - Filed in: chemaxon Cheminformatics
ChemAxon continue to update their applications and I just thought I'd mention this new Marvin feature. If you select a structure you get a menu option to search either PubChem or ChemSpider. Read More...
iOS4 Update
22 June 2010 - Filed in: iPhone
iPhone software update fixes HTML5/canvas text rendering and animations run smoothly for ChemDoodle Web components. Read More...
It just works
20 June 2010 - Filed in: spectroscopy
I’ve just been reading a discussion describing the trials and tribulations of trying to view and NMR using a variety of applications. A number of people have kindly offered help. Read More...
DevonThink Update
18 June 2010 - Filed in: Reference Management
Mobilizing Chemistry - Chemistry in Our Hands
Antony Williams (aka ChemSpiderman) has published a talk he gave on “Mobilizing Chemistry - Chemistry in Our Hands” on slideshare Read More...
Added XLSTAT
16 June 2010 - Filed in: data analysis
Aabel Update
16 June 2010 - Filed in: data analysis
Open3DQSAR 1.2 released
15 June 2010 - Filed in: Cheminformatics
Open3DQSAR is an open-source tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields (MIFs). Read More...
iPad in the Lab?
04 June 2010 - Filed in: iPad
ChemDoodle 3.0 Review
02 June 2010 - Filed in: Chemical drawing Cheminformatics
I’ve just finished a review of ChemDoodle 3.0 an impressive latest update to the Chemical Drawing package from iChemLabs. Read More...
What do you want at WWDC?
29 May 2010
As the WWDC is coming up and the rumors start, a quick poll on what you would like to see. Read More...
ChemDoodle 3 Released
26 May 2010 - Filed in: Chemical drawing
Molecular Modeling Basics
21 May 2010 - Filed in: Cheminformatics
Knime tutorial workflow
20 May 2010 - Filed in: Cheminformatics
Greg has now provided the workflow as a zipped file and I’ve attached it to the tutorial page. Read More...
Cheminformatics in R
20 May 2010 - Filed in: Cheminformatics
Dotmatics UGM
17 May 2010 - Filed in: Cheminformatics
I was at the Dotmatics UGM recently and I thought I’d post a review/impressions from the meeting. Read More...
RapidWeaver Update
10 May 2010 - Filed in: Website
RapidWeaver has been updated to version 4.4, this version requires Mac OS X 10.5 or greater and uses a new document format. This is a free upgrade for users of version 3.6 and higher. Read More...
Mobile Chemistry
An article for Chemistry World on the way that chemistry is being displayed on mobile platforms Read More...
Net Applications Market Share
01 May 2010 - Filed in: Mac OS X Marketshare
In terms of versions of the operating systems April was noteworthy in that Mac OS X 10.6 (Snow Leopard) became the predominant version of the Mac OS. Read More...
Aten Updated
30 April 2010 - Filed in: Cheminformatics computational chemistry
Amber tools 1.4
27 April 2010 - Filed in: computational chemistry
AMBER 11 has been released
27 April 2010 - Filed in: computational chemistry
DeltaGraph Update
26 April 2010 - Filed in: data analysis
Added SMARTCyp
23 April 2010 - Filed in: Cheminformatics
SMARTCyp is a method for prediction of which sites in a molecule that are labile for metabolism by Cytochromes P450 isoform 3A4. Read More...
Added NEWLEAD
21 April 2010 - Filed in: Cheminformatics
More Spectroscopy Applications
17 April 2010 - Filed in: spectroscopy
Mekentosj is hiring
09 April 2010
Round Trip Editing
08 April 2010 - Filed in: Chemical drawing
Knime Tutorial
07 April 2010 - Filed in: Cheminformatics
CDK Descriptor Update
05 April 2010 - Filed in: Cheminformatics
Spectroscopy Applications for Mac OS X
02 April 2010 - Filed in: spectroscopy Mac OS X
MacResearch offering iTunes gift cards.
01 April 2010
Mac market Share
01 April 2010 - Filed in: Marketshare Mac OS X
Mnova Update
29 March 2010
Omega
26 March 2010 - Filed in: Molecular modeling Cheminformatics
Publication describing validation of OMEGA a systematic, knowledge-based conformer generator. Read More...
CCG European User Group Meeting
23 March 2010 - Filed in: chemcomp Cheminformatics
Chemical Computing Group (the creators of MOE) have announced that this year’s European User Meeting will be held on October 18th and 19th, at the Wellcome Trust Genome Campus Conference Centre, Hinxton Hall, near Cambridge, UK Read More...
ChemAxon User Group Meeting
17 March 2010 - Filed in: chemaxon Cheminformatics
Dotmatics User Group Meeting
16 March 2010 - Filed in: Cheminformatics
Dotmatics the creators of Vortex (see review here) have announced the venue for the User Group Meeting Read More...
Which Apple product is the most important
15 March 2010
A quick poll on Apple products, what is critical for the future, iPod, iPhone....? Read More...
iNMR link to DOSY toolbox
The importance of High Resolution PFG-NMR data for mixture analysis is steadily increasing but there is no single way to process such data, iNMR now has a two-way link to the DOSY toolbox.
Read More...
Read More...
Books Discounted
10 March 2010
I’ve just been sent an email from Amazon saying many of the books highlighted on the Applescript Resources page are now discounted.
Mac Developer Program
05 March 2010 - Filed in: Programming Mac OS X
Chemoinformatics Meeting
05 March 2010
CDK Descriptors
26 February 2010 - Filed in: Cheminformatics
Cheminformatics in R
26 February 2010 - Filed in: Cheminformatics
VASP Tools
24 February 2010 - Filed in: Molecular modeling computational chemistry
Knime
21 February 2010 - Filed in: data analysis
Reference Management Tools
18 February 2010 - Filed in: Reference Management
Applescript and Automator
16 February 2010 - Filed in: Applescript
A webcast featuring Apple's Sal Sogohian. Sal is the product manager for Apple's automation products, including AppleScript and Automator. Read More...
Preventing Spotlight Indexing files
11 February 2010 - Filed in: Mac OS X
3D ChemDoodle Web Components
08 February 2010 - Filed in: Chemical drawing Cheminformatics
ChemDoodle Web Components 3.0, released which contain the alpha development versions of the 3D ChemDoodle Web Components. Read More...
Millsian Molecular modeling
06 February 2010 - Filed in: Molecular modeling Mac OS X
Chemical Structures on the Web
05 February 2010 - Filed in: Chemical drawing
“A molecule editor, that is program for input and editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. This review focuses on a special type of molecule editors, namely those that are used for molecule structure input on the web.” Read More...
Mobile OS increase Market Share.
01 February 2010 - Filed in: Marketshare
KnowledgeMiner (yX) for Excel updated
29 January 2010 - Filed in: data analysis
KnowledgeMiner (yX) for Excel is a knowledge mining tool that works with data stored in Microsoft Excel to build predictive and descriptive models. Read More...
Applescript to restart license manager lmgrd
29 January 2010 - Filed in: Applescript
TouchPlot for iPhone Updated
26 January 2010 - Filed in: iPhone
TouchPlot 4.0 is a grapher application for the iPhone and iPod touch, that allows users to create interactive graphs and plots directly on the iPhone Read More...
Reaxys added to Mac Applications list
21 January 2010 - Filed in: Cheminformatics
ChemDraw and dialog boxes
20 January 2010 - Filed in: chemdraw snow leopard
The upgrade to Mac OS X 10.6 (Snow Leopard) has caused a number of problems for ChemBioDraw (aka ChemDraw) users. One particular problem is the upgrade appears to have broken the ability to enter text into dialog boxes. Whilst this has been fixed in an update to version 12 of ChemBioDraw Cambridgesoft seem reluctant to provide an update for earlier versions of the software, suggesting instead that users should upgrade.
Unfortunately I don’t have ChemBiodraw 11 (or earlier versions) so I can’t explore the problem but perhaps it might be possible to offer a work around using Applescript. Read More...
Unfortunately I don’t have ChemBiodraw 11 (or earlier versions) so I can’t explore the problem but perhaps it might be possible to offer a work around using Applescript. Read More...
Aabel Updated
20 January 2010 - Filed in: data analysis
The powerful data analysis and plotting tool Aabel 3 has been updated (version 3.0.4).
Read More...Platypus
19 January 2010 - Filed in: Applescript Programming
Mac OS X programming course
19 January 2010 - Filed in: Programming Mac OS X
There are still a few places left, register today! Deadline for registration has been extended and closes Jan 31. Read More...
iPhone Programming Course
15 January 2010 - Filed in: iPhone Programming
RDKit cheminformatics Toolkit
15 January 2010 - Filed in: Cheminformatics
Added Indgo to application listings
14 January 2010 - Filed in: Mac OS X Cheminformatics
- Indigo is an organic chemistry toolkit. The code base is shared among the projects. All of the tools are written in C++, while a number of C# and Java wrappers are available.
VVI update and Code Reference Manual
12 January 2010 - Filed in: Programming Mac OS X
VVI has been at the forefront of providing graphing and charting tools for both Mac OS X and iPhone development. They have just announced a significant update and new Code Manual. Read More...
MacReseach Tutorials
11 January 2010 - Filed in: Programming Mac OS X
NIOSH Chemical Hazards IPhone application
09 January 2010 - Filed in: iPhone
The NIOSH Chemical Hazards application is an IPhone implementation of the NIOSH Pocket Guide to Chemical Safety. Read More...
Applescript Resources
06 January 2010 - Filed in: Applescript