Archive

  1. MDL Valence-Mageddon

  2. Ten Reasons to Adopt the V3000 Molfile Format

  3. Typed JavaScript

  4. Types without TypeScript

  5. Molecular Graph Canonicalization

  6. Beyond SMILES

  7. A Rust PostgreSQL Extension for CAS Numbers

  8. Postgres Extensions in Rust

  9. The RDKit/Postgres Ordered Substructure Search Problem

  10. Running the RDKit Postgres Cartridge with Docker

  11. The Trouble with Hückel

  12. Writing Aromatic SMILES

  13. Delocalization-Induced Molecular Equality

  14. Molecular Assembly Index

  15. Standard InChI

  16. Of Zero-Order Bonds and Bonding Systems

  17. InChI Syntax

  18. An Introduction to the ChemDraw CDXML Format

  19. Running InChI Anywhere with WebAssembly

  20. Parsing InChI: It's Complicated

  21. Purr: A SMILES Toolkit for Rust

  22. Fast Hydrogen Counting in SMILES

  23. Benchmarking Iteration from a Rust Trait

  24. Matched Molecular Pairs

  25. SMILES Formal Grammar Revisited

  26. Abstract Syntax Trees for SMILES

  27. A Workbench for Machine Learning in Chemistry

  28. SMILES Reading Performance: RDKit vs ChemCore

  29. Start Seeing Valence and Core Electrons

  30. Running a SMILES Validation Benchmark

  31. Edmonds' Blossom Algorithm Part 1: Cast of Characters

  32. Interactive Rust in a REPL and Jupyter Notebook with EVCXR

  33. Getting Started with DeepChem

  34. Saying No to Browser UI Frameworks

  35. A Smallest Set of Smallest Rings

  36. SMILES Validation in the Browser

  37. Getting Started with RDKit and Jupyter

  38. Python Extensions in Pure Rust with PyO3

  39. Wrapping Rust Types as Python Classes

  40. A Guide to Molecular Standardization

  41. Reading Large SDfiles in Rust

  42. The SDfile Format

  43. Rust and WebAssembly from Scratch: Hello World with Strings

  44. Compiling Rust to WebAssembly: A Simple Example

  45. Returning Rust Iterators

  46. OxMol: Rust/Python Bindings for ChemCore

  47. Hydrogen Suppression in SMILES

  48. ChemCore: A Cheminformatics Toolkit for Rust

  49. Let's Build a SMILES Parser in Rust

  50. Hydrogen Suppression in Cheminformatics

  51. Cheminformatics in Rust: Implementing a Minimal Molecule API

  52. Stereochemistry and Atom Parity in SMILES

  53. Multi-Atom Bonding in Cheminformatics

  54. SMILES Formal Grammar

  55. Hydrogen Suppression in Molfiles

  56. A Minimal Molecule API

  57. COVID MoonShot

  58. Azithromycin and COVID-19

  59. Formal Charge and Bond Order are Side Effects

  60. A Brief Introduction to Graph Convolutional Networks

  61. Compiling InChI to WebAssembly Part 2: From Molfile to InChI

  62. Rethinking the Chemical Reaction as a Graph: Imaginary Transition Structures and Beyond

  63. Graphs in Rust: Introducing Gamma

  64. A Comprehensive Treatment of Aromaticity in the SMILES Language

  65. Graphs in Rust: An Introduction to Petgraph

  66. Rust Ownership by Example

  67. Rust for Cheminformatics

  68. First Steps in WebAssembly: Hello World

  69. A Minimal Graph API

  70. Virtual Hydrogens

  71. Compiling C to WebAssembly and Running It - without Emscripten

  72. Security Theater and the Blockchain Project

  73. Compiling InChI to WebAssembly Part 1: Hello InChI

  74. JavaScript for Cheminformatics, Part 2

  75. The SMILES Substructure Search Fallacy

  76. The Maximum Matching Problem

  77. Chemical Line Notations for Deep Learning: DeepSMILES and Beyond

  78. Class-Free Object-Oriented Programming

  79. The Language of Organic Chemistry

  80. Distributed Chemistry

  81. Chemception: Deep Learning from 2D Chemical Structure Images

  82. The NextMove Patent Reaction Dataset

  83. Scanner-Driven Parser Development

  84. Debugging ES Modules in Node.js and Mocha Using VS Code

  85. Computing Extended Connectivity Fingerprints

  86. The Horrifying Future of Scientific Communication

  87. Planes, Trains, and Organic Syntheses

  88. Free Access to ACS Publications and Why You Can't Have It (Yet)

  89. A Third Failed Test of ACS Articles on Request and How to Help

  90. A Second Failed Test of ACS Articles on Request

  91. Chemical Structure Copy and Paste Problems

  92. Chemists: How Do You Keep Current with the Literature?

  93. Solving Organic Chemistry's Oldest Problem

  94. Evernote as an Electronic Lab Notebook (ELN)

  95. Copyright for Chemists: Promoting Reuse through Open Licensing

  96. Copyright for Chemists: A Failed Test of ACS Articles on Request

  97. Copyright for Chemists: How to Free Your Supporting Information

  98. Copyright for Chemists

  99. Anonymous Science and the Survival of BlogSyn

  100. Chemists: What Has LinkedIn Done For You Lately?

  101. The Manic Depressive Chemistry Jobs Market: A 24-Year Perspective

  102. Reshoring Pharma Jobs

  103. Ambassador for Chemistry?

  104. How to Get a Job Like Mine

  105. Follow the Money: American Chemical Society Expenses at a Glance

  106. Follow the Money: American Chemical Society Income at a Glance

  107. Two Windows are Better Than One

  108. Which Programming Language Should I Learn as a Chemist?

  109. Molfile and SD File Formats: Broken But Irreplaceable?

  110. Reading (and Rendering) ChemDraw CDX Files in JavaScript

  111. Why Organic Chemistry is Like Facebook

  112. Balancing Chemical Equations in ReactionMate Part 1: More Than Meets the Eye

  113. Why ACS Must Come Clean on Journal Publication Costs

  114. Education of a Scientist

  115. George Whitesides: The Concept of the Scientific Paper is Eroding Before Our Very Eyes

  116. Five Things to Do Instead of Protesting the Research Works Act (HR 3699)

  117. Digital Destruction in Scientific Publishing: Why This Scientist Supports the Research Works Act (HR 3699)

  118. On the (F)utility of Extending the Molfile Format

  119. IBM Donates Large Collection of Patent Chemical Structures to NIH/PubChem

  120. Understanding the PyMOL User Interface

  121. Install PyMOL on Mac OS X Snow Leopard

  122. Install PyMOL on Windows

  123. Install PyMOL on Ubuntu Linux

  124. How To Render Chemical Structure Images in Web Pages Without A Server

  125. An Introduction to Foldit

  126. Easily Install PyMOL on Mac OSX

  127. How to Validate CAS Registry Numbers in JavaScript

  128. Display Inline SVG Using the <img> Tag

  129. Similarity-Potency Trees

  130. Mobile Technologies in Chemistry Session at Spring ACS Meeting in San Diego

  131. Shoreline: A Google Closure Project Template

  132. Sixty-Four Free Chemistry Databases

  133. ACS v. Leadscope: Oral Arguments in Ohio Supreme Court

  134. Learn WebGL by Building a 3D Molecule Viewer

  135. Spex: Spectrum and Chromatogram Analysis for the Web Browser

  136. Changes

  137. Drugable.com: Web Software for Drug Discovery

  138. ChemWriter on Chrome for Linux and Windows: Working Around the Chrome SVG Bug

  139. Standardization in Lab Automation: The SiLA Consortium

  140. Really Drug-Like Molecules

  141. Reading and Writing the System Clipboard in JavaScript: Copy and Paste Molfiles in ChemWriter on Internet Explorer

  142. Jmol Without Applets Using Websockets

  143. PicoSpin and the Incredible Shrinking Lab

  144. WebGL and What It Means for Chemistry

  145. Ten Reasons to Use ChemWriter in Your Next Web Application

  146. Working With OPSIN - Using Netbeans for a Maven Project

  147. Plugging Into OPSIN - How to Synchronize Git and Mercurial Repositories

  148. Open Source Name To Structure Conversion of IUPAC Nomenclature - OPSIN Revisited

  149. Name That Graph Revealed - Crankshaft, JavaScript and the Coming Marketplace Disruption

  150. Name That Graph

  151. Just Add Points?

  152. The Mysterious Google Chrome SVG Bug Revisited

  153. 200 Countries and 200 Years in 4 Minutes

  154. The Mysterious Google Chrome SVG Bug

  155. JavaScript Now Works - Keyboard, Mouse Focus, and Molfile Copy in ChemWriter

  156. Atom Labels Now Available in ChemWriter 2

  157. Google Closure - Synchronize the Closure Library SVN Using a Git Submodule

  158. Inkspot Science - Pipeline Pilot for the Cloud?

  159. Google Closure - Building Complex Applications with JavaScript

  160. Building ChemWriter 2 - Pivotal Tracker for Project Management

  161. ChemWriter 2 - Better Structure Editor Deployment Through JavaScript

  162. Jeux Sans Frontieres

  163. ChemWriter 2 Preview

  164. ACS Versus Leadscope - Leadscope Tells Its Story in Court Document

  165. The ACS Versus Leadscope Case

  166. ChemCell - Easily Convert Names and CAS Numbers to Chemical Structures in Excel

  167. The IE Team is (Finally) Serious about JavaScript and SVG

  168. Predicting Synthetic Accessibility

  169. Name That Graph

  170. Cheminformatics Data Pipelining with KNIME - Creating a Custom Node for Generating InChIs and InChI Keys

  171. How to Enable Exact Structure Search and Substructure Search for Your Chemical Database

  172. The FDA Unique Ingredient Identifier (UNII)

  173. A Lightweight and Portable Java Interface to InChI

  174. Freeform Natural Laws from Experimental Data

  175. Cheminformatics Data Pipelining with KNIME - Configuring a Node Developer Environment on Ubuntu Linux

  176. Poster at the CDD Community Meeting

  177. Cheminformatics Data Pipelining with KNIME - Getting Started

  178. The ACS Journal Publishing Agreement and the Other Path Forward

  179. Software Downsizing

  180. Node.js

  181. A Brief Introduction to Lawson Numbers

  182. Making Sense of the ChemDraw CDX File Format with CDXHexDumper

  183. Reading and Translating ChemDraw CDX Files with OpenBabel

  184. A Brief Introduction to the ChemDraw CDX File Format

  185. Scrum in Under Ten Minutes

  186. The Graph Traversal Programming Pattern

  187. Goodbye Paper, Hello Mendeley

  188. NoSQL is Web Scale [NSFW]

  189. Google Does a Spinning Molecule Thingie

  190. Chempedia Lab: Slides from Fall 2010 ACS Meeting in Boston

  191. ChemWriter 2: Fall 2010 ACS Lightning Talk Slides and Ideas for Future Sessions

  192. Visual Representation of Query Structures

  193. Whyday and Putting Away Your Best Practices

  194. Building ChemWriter 2 - See it in Person at the Fall 2010 ACS in Boston

  195. ACS Appeals Leadscope Case to Ohio Supreme Court

  196. Chemicalize: Instant Access to Structures on Arbitrary Web Pages

  197. Building ChemWriter 2 - JavaScript All the Way Down

  198. Mirroring PubChem the Easy Way with PubChem Fu

  199. Rational, Self-Maximizing Actors

  200. Symposium: Recent Progress in Chemical Structure Representation

  201. The Elephant in the Room: Should Chemical Abstracts Service Become a For-Profit Company?

  202. Help Us Solve a Mechanistic Mystery: Benzimidazole Formation using Sodium Metabisulfite

  203. LinkedIn Forums, How Do I Despise Thee? Let Me Count The Ways

  204. Latest CTFile Formats Specification Available Now from Symyx

  205. 1981 Time Capsule: The Future of Newspaper Publication

  206. The Avalanche of Low-Quality Research?

  207. What About Chempedia?

  208. HTML 5, Mobile Devices, and Chemistry

  209. What Goes Around Comes Around: University of California Threatens System-Wide Boycott of Nature Publishing Group

  210. Chemical Inventory Systems: Cheminformatics' Problem Child?

  211. Gigabytes of Chemical Information - Now Free for Download

  212. Chemistry Has a Long Tail - Deal With It

  213. How To Kill the DOI System

  214. Two Chemistry Apps for Mobile Devices

  215. Cheminformatics in JavaScript: JChemHub

  216. Chemvoice: Making It a Little Easier to Be a Great Chemist

  217. Awesome People: Andrew Warner

  218. Crazy Idea #443: Structure-Activity Relationship Studies Done Through Paid Crowdsourcing

  219. Wise People

  220. Practical Chemistry on the Web

  221. The Scientist's Dilemma

  222. Wiley DOI Fail

  223. Wanted: A Few Good Chemists

  224. InChI 1.03 Prerelease

  225. One-Stop Shopping for Chemistry Journal RSS and Atom Feeds

  226. Why Most Chemists (Still) Don't Use RSS and Why You Should Care

  227. Game Mechanics in Science: You're Soaking in Them

  228. Chempedia: A Social Medium for Chemical Information - Wrapup

  229. Chempedia at the Spring ACS

  230. Jeux Sans Frontieres

  231. The Culture of Chemistry: Asking Questions in Public Considered Harmful?

  232. Smaller, Cheaper, More Powerful

  233. Significant InChI Issue: Two Different InChIs from the Same Molecule

  234. Why is Chempedia Lab Failing?

  235. What's the Difference Between an ELN and a LIMS?

  236. Big Data in Chemistry: Incrementally Mirror PubChem the Easy Way

  237. Second Call For Papers: Recent Advances in Chemical Structure Representation

  238. Note to Journal Publishers: Forget About Bling and Focus on Content

  239. Quote of the Week: Print References

  240. Everything Old is New Again: WLN in PubChem

  241. Big Data in Chemistry: Mirroring PubChem the Easy Way Part 2

  242. Big Data in Chemistry: Mirroring PubChem the Easy Way

  243. I Dare You: Ask Your Toughest Experimental Chemistry Question on Chempedia Lab

  244. PubCouch: Create Your Own Custom PubChem Subset

  245. PubCouch - Streams Aren't Just for Pipeline Pilot

  246. PubCouch: Install CouchDB on Ubuntu Karmic From Source

  247. PubCouch: A CouchDB Interface to PubChem

  248. The Future of PyMOL

  249. MX Snippets Part 1: Generate Molecular Fingerprints From the Command Line

  250. StructureDB - A Profiling Session

  251. Talking About Chempedia and the Future of Scientific Communication

  252. Out With the Old (Or At Least The Stuff That Prevents Progress)

  253. The Warren L. DeLano Memorial Award for Computational Biosciences

  254. Pinpoint Performance Problems with Google Speed Tracer

  255. JavaScript Survival: Screw.Unit

  256. Casting a Wide Net in Cheminformatics

  257. Tech Fridays: Cloud Computing (in Plain English)

  258. Chempedia Data Downloads: Free as in Free

  259. A Clean, Well-Lit Place for Spectra

  260. Warren DeLano

  261. Building Chempedia - A RESTful Web API for Chemical Information

  262. Building Chempedia: Global Substance Identifiers (GSIDs) and Search Engines Play Nice Together

  263. Chempedia Launch Day Wrapup

  264. Indigo: Open Source Cheminformatics for C++ and .Net

  265. Building Chempedia: Heroku, DNS, and Propagation

  266. Welcome to Chempedia!

  267. Avogadro 1.0

  268. Tech Fridays: The Web That Wasn't

  269. Chempedia: A Social Medium for Chemical Information

  270. Building Chempedia - Heroku Deployment First Impressions

  271. Tech Fridays: Galaxy Zoo

  272. The SMILES Antipattern

  273. The Future of Scientific Publication - Role Reversal Ahead

  274. Tech Fridays: Google Web Toolkit

  275. Building Chempedia: Deployment with Heroku and EC2

  276. Drug Discovery on the Web

  277. Last Chance to Win a ChemWriter Domain License

  278. Tech Fridays: Deploying Rails and Rack Applications with Heroku

  279. REST Tip: Use JSONView for In-Browser JSON Syntax Highlighting

  280. Is the Electronic Laboratory Notebook Doomed?

  281. A RESTful Interface for Toxicity Prediction

  282. Tech Fridays: Google Chrome Frame

  283. Win a Free ChemWriter License for Your Site

  284. Reverse Auction for Specialty Chemicals

  285. Sixty-Four Free Chemistry Databases - Thirty and Counting

  286. Casual Saturdays: Optimistic Design

  287. Tech Fridays: PubSubHubbub

  288. Stereochemistry Puzzler: Answers

  289. Stereochemistry Puzzler: How Many Stereoisomers for These 69 Structures?

  290. Stereoisomer Generation

  291. Casual Saturdays: Extreme Testing

  292. Tech Fridays: JavaScript - The Good Parts

  293. The RESTful Chemical Tracking System Part 5 - Media Types

  294. Tech Fridays: Titanium Mobile and the Electronic Laboratory Notebook Usability Problem

  295. RESTful Cheminformatics Web Services in PHP and Ruby: Two Chemcaster Clients

  296. The RESTful Chemical Tracking System Part 4 - Resources, Representations, Hypertext, and JSON

  297. The RESTful Chemical Tracking System Part 3 - Resource Associations

  298. Human Computing

  299. The RESTful Chemical Tracking System Part 2 - Resources

  300. The RESTful Chemical Tracking System Part 1 - Introduction

  301. RESTful Web Services, Hypermedia, and (Robot) Scientists

  302. Chemical Information and Marketing

  303. Molecular Modeling for Average Joes

  304. Sixty-Four Free Chemistry Databases - Twenty and Counting

  305. Casual Saturdays: Never Assume

  306. Linked Chemical Data @ Google TechTalks

  307. Graph Databases and Cheminformatics - Neo4j

  308. Chemcaster - The REST Web API for Cheminformatics

  309. Seventeen GitHub Accounts to Watch in Cheminformatics

  310. Dear Lazyweb: Does Jmol Support Output for Use with 3D Glasses?

  311. MX-1.0 Beta 2

  312. Hashing and the Universal Molecular Identifier

  313. Always Be Testing: Using Mockito in MX

  314. Casual Saturdays: Bird's Eye

  315. Porting MX - CDK-Compatible VF Implementation

  316. Innovation: What Thinking Outside the Box Actually Means

  317. 3D Molecular Visualization with Avogadro

  318. Casual Saturdays - Turtles All The Way Down

  319. Open Source Cheminformatics Tools and Data

  320. Quick MX Update - Extensible Fingerprints and Hydrogen-Blocked Substructure Queries

  321. Beginning of the End for ACS Journal Print Editions

  322. If the Wheel Doesn't Work, Reinvent it

  323. Nifty GitHub Features: Integrated Issue Tracking

  324. Casual Saturdays: Linked Data

  325. MX-1.0 Beta 1

  326. Dark Corners of the Molfile Specification - Sgroups and Substructure Abbreviations

  327. Small Libraries and GitHub: Applet-Fu

  328. On This Day In Organic Chemistry, 1874

  329. RESTful Substructure Search

  330. Painless Source Code Highlighting with Prettify

  331. Name That Graph Revealed: Comments, Peer-Review, and the Web

  332. Name That Graph

  333. Still More Free Chemistry Databases and Web Services

  334. Forking ONS Challenge Solubility Code on GitHub

  335. Downloadable eMolecules Datasets

  336. Five Reasons Why Chemical Societies Need Free Databases and Web Services

  337. Casual Saturdays: Repurpose

  338. Updating Ruby CDK

  339. Science Doesn't Need Journals

  340. Building Chemistry Communities

  341. Learning from StackOverflow: Building Chemistry Communities

  342. Scientific Blogging - Ignore It and Be Ignored?

  343. Casual Saturdays: Correlation

  344. The First InChIKey Collision

  345. CouchDB for Chemistry

  346. Casual Saturdays: The Thin Line Between Crackpot and Genius

  347. Antisocial Journals

  348. Chemical Markup Language and Ferrocene Part 2 - Cyclopentadienyl Anion

  349. Why Chemical Abstracts Service Might Not Want To Use InChI

  350. Chemical Markup Language and Ferrocene Part 1: Chem4Word and Breaking with the Past

  351. Getting Real With Electronic Laboratory Notebooks - mylims.org

  352. Cheminformatics in Any Language with MX Part 1 - Scala

  353. ACS To Suspend Print Publication of All Journals

  354. A Comprehensive Guide FlexMol, A Modern Language for Chemical Representation Part 2: Real-World Problems

  355. Sixty-Four Free Chemistry Databases - Five and Counting...

  356. Casual Saturdays: Building Blocks

  357. Cheminformatics, Crowds, and Cha-Ching

  358. A Comprehensive Guide FlexMol, A Modern Language for Chemical Representation Part 1: Outlining the Problem

  359. Cheminformatics in the Popular Press: The Long Tail of Structural Scaffolds

  360. Casual Saturdays: Twittervision

  361. What's Up With Chempedia?

  362. Sixty-Four Free Chemistry Databases

  363. Casual Saturdays: What's Phase 2?

  364. Interconvert Database Formats in Rails with YamlDB

  365. Substructure Search Idoms: Hydrogen Means Block Substitution

  366. The Bikeshed Effect

  367. $299 ChemWriter Domain Licenses During March

  368. Broken Business Models and Bailouts

  369. Cheminformatics and Micropublication in Chemistry

  370. What the Heck is RDF?

  371. What the Heck is the Semantic Web?

  372. Zusammen: The Other Half of the Story

  373. Casual Saturdays: The Lazy Path to Enlightenment

  374. ChemVendor: The Web-Based, Chemically-Enabled Product Management System

  375. MX at Work: Building a Pure JavaScript Chemical Structure Editor

  376. Casual Saturdays: Popular Belief

  377. Chemical Substructure Search in SQL

  378. Chemical Informatics Guys Don't Get It

  379. Of Web-Centric Science, Telegraphs, and Telephones

  380. Web-Centric Science

  381. Scaling Up Scientific Conversation

  382. GitHub for Chemistry: Revision Controlled Datasets?

  383. MX Performance Comparison #3: Substructure Search in MX and CDK

  384. MX Performance Comparison #2: Exhaustive Ring Perception in MX and CDK

  385. Open Benchmarks for Cheminformatics: First Performance Comparison Between CDK and MX

  386. Casual Saturdays: Bobby Tables

  387. Build a RESTful Chemical Registration System from Scratch Part 1 - Tools of the Trade

  388. Open Benchmarks for Cheminformatics: Working with Japex

  389. Merb on JRuby

  390. Exhaustive Ring Perception With MX

  391. JavaScript for Cheminformatics - Cross-Compiling Java to JavaScript with GWT Revisited

  392. The Electronic Laboratory Notebook Trap

  393. Scientific Journal to Require Wikipedia Summary Page of New Research Articles

  394. Exhaustive Ring Perception

  395. Reading and Writing SD Files With MX

  396. JavaScript for Cheminformatics - Calculate Molecular Mass in Your Browser Without Applets, Flash, or Other Plugins

  397. Mr. InChI - Tear Down This Wall

  398. JavaScript for Cheminformatics - Cross-Compiling Java to JavaScript with GWT

  399. Calculating Molecular Mass With MX - Using a Complete Hydrogen to Uranium System of Atomic Masses Linked to the Primary Literature

  400. Killer GitHub Feature: Visualizing Branch/Merge Activity in MX

  401. Open Benchmarks for Cheminformatics

  402. Choose Java for Speed

  403. Reading SMILES with MX

  404. Five Questions About the InChI Resolver

  405. Open Source Cheminformatics in Python with MX

  406. Flexible Depth-First Search With MX

  407. Goodbye Subversion, Hello Git and GitHub

  408. Getting Started with MX

  409. Casual Saturdays: Complexity

  410. ChemPhoto Beta-2

  411. Introducing MX - Lightweight and Free Cheminformatics Tools for Java

  412. SciFinder Web, Greasemonkey, and REST - Embracing Divergence in Chemical Information Systems

  413. Substructure Search From Scratch in Java Part 1 - The Atom Mapping Problem

  414. One of These Things is Not Like The Others

  415. Casual Saturdays: Business Plan

  416. Building ChemWriter - What to Do When Requesting Applet Keyboard Focus Leads to Disappearing Popup Windows

  417. Billions and Billions

  418. A Simple Vector Graphics API for Chemical Structure Output Part 1 - In Search of a Simplifying Approach for ChemPhoto

  419. Fast Substructure Search Using Open Source Tools Part 6 - Modelling a One-To-Many Relationship Between Fingerprints and Compounds in Ruby

  420. ChemPhoto Beta-1 Now Available

  421. Flying Coach

  422. Fast Substructure Search Using Open Source Tools Part 5 - Relating Molecules to Fingerprints with SQL

  423. Fingerprints and Atom-By-Atom Searches in Highly-Represented Substructure Queries

  424. Fast Substructure Search Using Open Source Tools Part 4 - Creating Fingerprints from Chemical Structures

  425. Casual Saturdays: Shoulders of Giants

  426. PubChem WTF #1

  427. Fast Substructure Search Using Open Source Tools Part 3 - A CRUD API for Fingerprints in Ruby

  428. Fast Substructure Search Using Open Source Tools Part 2 - Fingerprint Screen With SQL

  429. Fast Substructure Search Using Open Source Tools Part 1 - Fingerprints and Databases

  430. Name That Graph

  431. Recombining Compressed PubChem SD Files with Open Babel

  432. Install Open Babel Into Your Home Directory - You Don't Need Root

  433. Quoted in The Scientist: What Finding a Job Has To Do With the Future of Scientific Publication

  434. New Cheminformatics Blog: So Much To Do, So Little Time

  435. What Good is a Scientific Blog?

  436. Casual Saturdays: Blind Trust

  437. Don't Let the Sideshow Distract You: H.R. 6845 and What Comes After

  438. Crazy Idea #6,349: JavaScript in PDF

  439. Because Mistakes Happen: Giving ChemPhoto Some Poka-yoke

  440. Stack Overflow - Technical Discussion Forums and Modern Chemistry

  441. Book Review - Practical Prototype and script.aculo.us

  442. Casual Saturdays: Balkanization

  443. Your Favorite Chemical Spreadsheet

  444. Imaging Chemical Structures with ChemPhoto: WYSIWYG Drawing Settings

  445. ChemPhoto Screenshots: Appearance of Structures and Browsing Large Collections

  446. Smarter Cheminformatics - From SD File to Image Collection with ChemPhoto

  447. Chrome and a V8: JavaScript Takes a Giant Leap Forward?

  448. Google Chrome: Rethinking the Browser - as an Operating System

  449. JavaScript for Cheminformatics - Atom Typing with Prototype and Iterators

  450. JavaScript for Cheminformatics - Using the Prototype Framework

  451. Adobe Flash for Cheminformatics: Chemul, a 3D Structure Viewer

  452. Encapsulated PostScript for Cheminformatics

  453. Casual Saturdays: There is No Shelf

  454. Grand Challenges in Cheminformatics

  455. Eight Talks I'd Like to See in Philadelphia

  456. Casual Saturdays: Mundaneum

  457. Building WebSpex - Putting Custom Data Types In Their Place

  458. Validating CAS Numbers

  459. Vector Markup Language for Cheminformatics

  460. JavaScript for Cheminformatics: An Introduction to WebSpex, a Spectroscopy Tool for the Internet

  461. JavaScript for Cheminformatics

  462. Casual Saturdays: Kinetic Sculpture

  463. 3D Molecule Viewer on the iPhone

  464. Extending InChI Stereochemistry

  465. Scientific Commons: Cleaning Up Science's Basement

  466. Casual Saturdays: How Important is Science Education?

  467. Open Babel 2.2.0

  468. Building Chempedia: Learning About Contributors

  469. ChemWriter 1.3.1

  470. GlaxoSmithKline Donates Cancer Genomics Dataset to Public Information Network

  471. 3D Molecular Visualization on the Web: OpenAstexViewer

  472. Screencast: Drawing Structures Quickly With ChemWriter

  473. Better Structure Drawing With ChemWriter 1.3.0

  474. Casual Saturdays: A Thousand Years of Darkness

  475. Extreme Data Visualization

  476. Chemistry, The Web, and Netflix

  477. Adobe Flash for Cheminformatics - Fast, Scalable, and Attractive 2D Depiction of Chemical Structures with Vector Graphics

  478. Casual Saturdays: Google AppEngine

  479. The Other Vector Graphics Markup Language

  480. ACS Responds to Request For Information on the New NIH Public Access Policy

  481. A Simple and Portable Ruby Interface to InChI Part 2 - Silencing Console Output

  482. A Simple and Portable Ruby Interface to InChI

  483. Simple CAS Number Lookup (and More) with Chempedia

  484. Small Molecule 3D Coordinates From PubChem

  485. Building Chempedia: Social Networking Applied to Chemistry

  486. Free Web-Based Proton NMR Prediction and Assignment with NMRDB

  487. Building Chempedia - Resizable Structures With ChemWriter

  488. Casual Saturdays: Thinking Inside the Box

  489. Building Chempedia: The Human Element

  490. The Daily Molecule: The Wonders of Chemistry - One Molecule at a Time

  491. Building Chempedia - Start Simple, Then Iterate

  492. The Economics of Free: Chris Anderson on Charlie Rose

  493. Building a Unique Chemistry Journal - Responses to Questions from Nature Chemistry

  494. 1908 and All That: The Long Tail and Chemistry

  495. Hacking DOI - Interconvert Bibliographic References and DOIs with CrossRef and OpenURL

  496. Cheminformatics Puzzler #2: Planar Chiral Paracyclophanes

  497. Just a Flesh Wound

  498. Building Chempedia - Indexing Wikipedia's 6,411 Compound Monographs

  499. Solve Web Application Scaling Problems With Signed Applets

  500. CampDepict: Building a Simple SMILES Depict Web Application With JRuby, Structure CDK, and Camping

  501. Thinking of Founding a Science Startup? Look to What's Getting Cheaper

  502. Building a Technology Company the Old-Fashioned Way

  503. Is reCAPTCHA Trying to Tell Me Something?

  504. User-Created Compound Monographs on Chempedia.net - Open Sourcing the Collation and Indexing of Chemical Information

  505. Yet Another Free Chemistry Database: Pherobase

  506. ACS and the NIH Public Access Policy - Clarification at Last

  507. Chempedia.net - Mashing Up PubChem and Wikipedia

  508. Wikipedia for Cheminformatics - A Simple Web API for Finding CAS Numbers in Compound Monographs

  509. Casual Saturdays: Periodicity is Just a Theory

  510. ACS Loses $27 Million Case Against Leadscope

  511. NetBeans 6, Ruby, and Rails: A Surprisingly Effective Combination

  512. Five Open Tools for 2D Structure Layout (aka Structure Diagram Generation)

  513. Open Access: Think Globally, Act Locally

  514. NIH Hears Publisher Feedback on Open Access Mandate

  515. Cheminformatics Puzzler #1

  516. Startup School 2008 at Stanford

  517. Crunch Time - Can NIH Grant Recipients Still Publish in ACS Journals?

  518. Demystifying Java Applets Part 3 - Failing Gracefully When Your Users Don't Have Java

  519. Demystifying Java Applets Part 2 - DRY Deployment with the Javay Method

  520. Casual Saturdays: When Broken is a Way of Life

  521. Demystifying Java Applets, Part 1 - Cross-Browser, Standards-Compliant, Pure HTML Deployment Using the Object Tag

  522. How Would Your Cheminformatics Tool Do This?

  523. Casual Saturdays: APOD

  524. The Art and Science of Chemical Structure Diagrams - ChemWriter as Chemically-Aware Vector Graphics System

  525. The Art and Science of Chemical Structure Diagrams: Double Trouble

  526. Swing Sightings: SciFinder Web Version

  527. Casual Saturdays: Steampunk

  528. The Paper Laboratory Notebook: Chemistry's Most Ancient Data Tomb

  529. Testing Automatic Chemical Structure Recognition with OSRA

  530. The Chemically-Enabled User Interface: An Introduction to Leafcutter

  531. How Would Your Cheminformatics Tool Do This?

  532. Raiding Chemistry's Data Tombs

  533. Casual Saturdays: Nano

  534. Hacking JSpecView - Enhancing the User Interface

  535. Molecule of the Day: Carminic Acid

  536. The Quiet Revolution in Scientific Peer-Review: An Introduction to Research Blogging

  537. Filthy Rich Clients

  538. Hacking JSpecView - Creating an HTML Test Harness

  539. Casual Saturdays: Pareidolia

  540. How Would Your Cheminformatics Tool Do This?

  541. Swing Sightings: LigandScout

  542. Hacking JSpecView - Getting Organized with Ant

  543. An Introduction to JSpecView

  544. The New Scientific Publishers

  545. Casual Saturdays: Verge

  546. How Would Your Cheminformatics Tool Do This?

  547. Chemistry's Oldies but Goodies - Direct to Your Desktop

  548. Swing Sightings: Chenomx NMR Suite

  549. Science Blogging Anthology Now in Print

  550. ChemWriter Now Available for Download

  551. Casual Saturdays: Nanosolar

  552. My Favorite Eclipse Shortcut - Quick Fix

  553. How Would Your Cheminformatics Tool Do This?

  554. Subscribe to Depth-First by Email

  555. The Fundamental Cheminformatics Toolset

  556. Depth-First Article to Appear in Science Blogging Anthology

  557. A New Beginning or More of the Same?

  558. If You Want to Change the World, Build the Tool First - Part 2

  559. If You Want to Change the World, Build the Tool First - Part 1

  560. How Would Your Cheminformatics Tool Do This?

  561. Casual Saturdays: Entrepreneurship

  562. Security and the Online Chemical Catalog

  563. Simple 3D Conformer Generation with Smi23D

  564. How Would Your Cheminformatics Tool Do This?

  565. Run Babel Anywhere Java Runs with JBabel

  566. Casual Saturdays: Daybreak

  567. Forty-Eight Free QSAR Datasets (and More)

  568. How Would Your Cheminformatics Tool Do This?

  569. Signal to Noise and the Chemistry Blog

  570. From C Source Code to Platform-Independent Executable Jarfile - Using NestedVM to Build JInChI

  571. Casual Saturdays: Perspective

  572. How Would Your Cheminformatics Tool Do This?

  573. How Would Your Cheminformatics Tool Do This?

  574. SMILES and Aromaticity: Broken?

  575. ChemWriter, Chemical Structures, and the Web

  576. Compiling Open Babel to Pure Java Bytecode with NestedVM - Building A Runnable Classfile that Almost Works

  577. Casual Saturdays: Hackintosh

  578. How Would Your Cheminformatics Tool Do This?

  579. Simple Installation of Rubidium

  580. Write Once, Run Anywhere: Simplifying Java Applet Deployment

  581. Compiling Open Babel to Pure Java Bytecode with NestedVM - An Unsuccessful First Attempt

  582. Casual Saturdays: Cynical Dreamer

  583. Why Web Development is Hard

  584. PerlMol: A Case Study in Open Source Cheminformatics Software

  585. Making the Case: OpenSMILES

  586. Create Your Own PubChem Datasets - Exporting Results As SD Files

  587. Parsing SD Files with Ruby and Rubidium

  588. Casual Saturdays: How Television Works

  589. The Business Case for Open Source and the Small Company

  590. How Would Your Cheminformatics Tool Do This?

  591. Paginated Archives in Radiant CMS: The Power of Minimal But Extendable Systems

  592. Cheminformatics for Ruby - Getting Started with Rubidium

  593. How Would Your Cheminformatics Tool Do This?

  594. Casual Saturdays: Wikipedia in 2001

  595. Eolas and jActivating - Working Around a Workaround

  596. How Would Your Cheminformatics Tool Do This?

  597. JInChI - Run InChI Anywhere Java Runs

  598. How Would Your Cheminformatics Tool Do This?

  599. Compiling the InChI Toolkit to Pure Java Bytecode with NestedVM

  600. Casual Saturdays: The Four Elements

  601. Building Rubidium - Creating a RubyForge Project Space

  602. Casual Saturdays: Vishnu

  603. Easily Convert IUPAC Nomenclature to SMILES, InChI, or Molfile with Rubidium

  604. How Would Your Cheminformatics Tool Do This?

  605. Yet Another Free Chemistry Database: Sigma-Aldrich Reaction Search

  606. An Introduction to the Rubidium Cheminforamtics Toolkit - Interconvert SMILES, InChI, and Molfile with an Open Babel-Like Interface

  607. Casual Saturdays: Argument Clinic

  608. JRuby for Cheminformatics - Parsing IUPAC Nomenclature with OPSIN

  609. How Would Your Cheminformatics Tool Do This?

  610. Open Access Business Models That Can Actually Work - Sigma-Aldrich's ChemBlogs

  611. JRuby for Cheminformatics - Reading and Writing InChIs Via the Java Native Interface

  612. JRuby for Cheminformatics - Parsing SMILES Simply

  613. Five Reasons to Start Using JRuby Now

  614. Casual Saturdays: Truthiness

  615. What Makes Wikipedia Tick?

  616. Ruby CDK for Newbies

  617. Designing the Obvious: Permalinks and Paradigms

  618. Can Your Cheminformatics Tool Do This?

  619. Streamlining Cheminformatics on the Web - Let InChI Do the Heavy Lifting and Get Some REST

  620. Casual Saturdays: Wwwwwipeout

  621. Designing the Obvious

  622. InChI for Newbies

  623. PubChem for Newbies

  624. Hacking PubChem - Visually Inspect Results for CAS Number and Keyword Searches

  625. Building the Chemically-Aware Web - TotallySynthetic and InChIMatic

  626. Casual Saturdays: M.C. Escher in Legos

  627. Taming the Wild Things

  628. Ruby CDK One-Liners - Create a Molfile With 2D Atom Coordinates From Arbitrary SMILES Strings

  629. Easily Calculate TPSA Descriptors from SMILES Strings Using Ruby CDK

  630. Six Reasons I Like reCAPTCHA, or How to Build a Web Service Worth Talking About

  631. Hacking ChemSpider - Query by SMILES and InChI with Ruby

  632. Casual Saturdays: On Conformity

  633. Name That Graph

  634. Hacking PubChem - Convert CAS Numbers into PubChem CIDs with Ruby

  635. The Forward Pass Has Been Legalized - Will You Use It?

  636. OwnTerms: Legal Templates for the Rest of Us

  637. Rethinking Chemistry Publications - Nature Protocols Makes the Experimental Section a First-Class Citizen

  638. Casual Saturdays: Pretty Cool, Huh?

  639. Science Meets YouTube: Embedded JoVE Videos

  640. From InChI to Image with Ruby Open Babel and Ruby CDK

  641. Name That Graph Revealed - Oligarchy 2.0

  642. Modern Approaches to Data Visualization

  643. Fighting Spam on the Cheap with CAPTCHA - A Simple Ruby Library for captchas.net

  644. Fighting Comment Spam on the Cheap with CAPTCHA

  645. Cheminformatics in Korean: An Example of Scientific Self-Organization

  646. Name That Graph

  647. From the ACS Exposition - Aureus Turns Published Biological Screening Data Into Information

  648. Never Draw the Same Molecule Twice - Writing PNG Image Metadata with Python

  649. ScienceHack: YouTube Meets Chemistry

  650. The Long Tail and Chemistry - Why So Many ACS Meeting Talks are 'Uninteresting'

  651. Thinking of Starting an Anonymous Science Blog? Five Reasons to Think Again

  652. Five Ways to Use PubChem Right Now

  653. Googling for Molecules with InChIMatic and Firefly

  654. Java Interface to PubChem's Power User Gateway

  655. The Best API May Be No API At All - PubChem and PDB

  656. James Gosling Unplugged

  657. Ten Things That Surprised Me About Blogging

  658. Never Draw the Same Molecule Twice: Viewing Image Metadata

  659. Name That Graph

  660. Yale University Libraries Cancel BioMed Central Membership in the Face of Spiraling Costs

  661. The Best 55 Online Periodic Tables

  662. Advice to Job-Seekers from C&E News - Blog Thyself

  663. Never Draw the Same Molecule Twice: Image Metadata for Cheminformatics

  664. Conversations with James

  665. Editable and Searchable 2D Molecular Images

  666. The Journal Deadpool: Failing Business Models and Sick Markets in Scientific Publishing?

  667. Top Ten Best-Selling Drugs Worldwide (2006)

  668. Everything Old is New Again - Wiswesser Line Notation (WLN)

  669. Building a Molecule Preview with Firefly - The Joy of Swing

  670. Go West, Young Man - Does Open Access Really Matter in the Long Run?

  671. Making Your 2D Structures Look Good: Firefly, Styles and Stylesheets

  672. Waldorf Salad

  673. Yet Another Free Chemistry Database: Heterocycles Web Edition

  674. PubChem is a Platform

  675. Manage Your Bibliography with Firefox and Zotero

  676. Starting, Quitting, and Finishing

  677. Easily Convert Publisher URLs and DOIs to Bibliographical Citations - Synthesis, Synlett, Ruby, and Mechanize

  678. Interconvert (Almost) Any SMILES and InChI with Ruby Open Babel

  679. Hacking CiteULike - Metascripting with Ruby and Session

  680. Open Notebook Science Using InChIMatic

  681. Everything is Miscellaneous

  682. We Don't Need No Stinkin' Copyright

  683. Yet Another Free Chemical Database: Reaction Searching with CMLD-BU

  684. Buggotea: The Problem with Abundance

  685. Can Your Cheminformatics Tool Do This?

  686. Hacking PubChem - Learning to Speak PUG

  687. Hacking PubChem - Power User Gateway

  688. Open Access in Organic Chemistry

  689. RESTful Cheminformatics

  690. Just Say 'No' to Pentavalent Carbon

  691. Flex, Rich Internet Applications, and Cheminformatics

  692. Name That Graph

  693. Simple CAS Number Lookup with PubChem

  694. My InChI Runneth Over

  695. Interactive Ruby Open Babel

  696. Scientific Publication and the Seven Deadly Sins

  697. Hashing InChIs

  698. Free Chemistry Databases on the Web: Creating a Comprehensive Guide

  699. Update: InChI Canonicalization Algorithm

  700. A Chemical Structure Editor for the Web: Four Screenshots of a Firefly Prototype

  701. Golden Rules for Open Source

  702. Strings and Things

  703. A Chemical Structure Editor for the Web - Firefly's Two Audiences

  704. Update: Four Free 2-D Structure Editors for Web Applications

  705. Self-Referential

  706. A 2D Chemical Structure Editor for the Web - Embracing Constraints in Firefly

  707. The Structure Editor: (Forgotten) Link Between Chemistry and Cheminformatics

  708. Roll Your Own Chemical Database With Free Components

  709. Structure Diagram Generation

  710. Painless Installation of Ruby Open Babel

  711. Can Your Cheminformatics Tool Do This?

  712. Creating Canonical SMILES with Ruby Open Babel

  713. The Aesthetics of Chemical Structure Diagrams

  714. Rethinking the Command Line for Chemistry

  715. Source Code, Science, and Advertising

  716. Why I Still Don't Use Connotea

  717. SciLink: Science Meets Facebook

  718. Customize InChI Output with Rino

  719. Software, Science, and Startups

  720. Do You Use the Command Line?

  721. Eleven Qualities of The Perfect Line Notation for the Web

  722. From IUPAC Name to Molecular Formula with Ruby CDK

  723. Web 2.0 and Chemistry

  724. Yet Another Free Chemistry Database: FooDB

  725. Why the Web Isn't Ready for Chemistry

  726. Bountiful Quantities of Useless Features

  727. Bryan Vickery on What's Broken in Cheminformatics

  728. Googling for Molecules: New and Improved InChIMatic

  729. InChI Spam

  730. Making the Case - Flux-2

  731. The Power of Simple

  732. Octet Fundamentals - Immutable Molecules

  733. Google for Molecules with InChIMatic

  734. Twist and Shout

  735. Woz on Design and Constraints

  736. What's Broken in Cheminformatics?

  737. Mongrel and Rails: It's Just not Fair

  738. Octet Fundamentals: A Documented System of Atomic Masses

  739. How to Fail in Science (or Anything Else)

  740. A Molecular Language for Modern Chemistry: Reading FlexMol Documents with Octet

  741. An Object-Oriented Framework for Molecular Representation: Getting Started with Octet

  742. How to Find Chemical Information on the Internet: Why Open Source, Open Access, and Open Data Matter

  743. A Molecular Language for Modern Chemistry: FlexMol, Tetrahedral Chirality, and Monolaterol

  744. Thirty-Two Free Chemistry Databases

  745. Making the Case: Topological Maximum Cross Correlation

  746. A Molecular Language for Modern Chemistry: FlexMol and Planar-Chiral Metacyclophanes

  747. Making the Case: Personal Chemistry Client

  748. Collective Intelligence and the Dumbness of Crowds

  749. A Molecular Language for Modern Chemistry - Cisplatin, Transplatin, and Molecular Configuration

  750. The Scientific Debate: Digg Meets Science?

  751. ChemRefer: Free Direct Access to the Primary Literature

  752. Decoding InChIs: An Introduction to Ninja

  753. FlexMol and Axial Chirality: N-Arylacrylanilides

  754. A Molecular Language for Modern Chemistry: FlexMol and Axial Chirality

  755. The Axial Chirality Problem

  756. From Famine to Feast: A Bumper Crop of Free Chemistry Databases

  757. Copyright 2.0 and Open Science

  758. Open Source and Open Data: Why We Should Eat Our Own Dogfood

  759. A Molecular Language for Modern Chemistry: FlexMol and Alkene Geometrical Isomerism

  760. Dispelling Open Source Confusion: An Introduction to Licenses

  761. Making the Case: In Silico Prediction of Ames Test Mutagenicity

  762. The (Chemical Information) World is Flat

  763. Scaffolding

  764. A Molecular Language for Modern Chemistry: Getting Started with FlexMol

  765. Ferrocene and Beyond: A Solution to the Molecular Representation Problem

  766. Anatomy of a Cheminformatics Web Application: Structure Cleanup in Java Molecular Editor

  767. Anatomy of a Cheminformatics Web Application: InChIMatic

  768. Making the Case: Similarity by Compression

  769. The Problem with Ferrocene

  770. Hacking Molbank: Creating a Graphical Table of Contents

  771. BioRails

  772. Source Code Documentation in Ruby: RDoc for Ruby CDK

  773. Anatomy of a Cheminformatics Web Application: Ajaxifying Depict

  774. Hacking Molbank: Downloading a Complete Chemistry Journal

  775. Molbank and the Convergence of Open Access, Open Data, and Open Source in Chemistry

  776. We Have Met the Enemy and He Is Us

  777. The Open Access Ecosystem

  778. Anatomy of a Cheminformatics Web Application: Beautifying Depict

  779. Scripting Molecular Fingerprints with Ruby CDK

  780. Build a Rails Cheminformatics Application in Thirty Minutes

  781. Unchaining Chemistry from the Desktop

  782. Visualizing Cheminformatics Algorithms

  783. Electric Cars and Open Access

  784. Diversity-Oriented Chemical Informatics

  785. Eleven Free Cheminformatics Scripting Environments

  786. Cheminformatics for the Web: Convert SD Files to HTML with Ruby CDK

  787. Name That Graph

  788. Look Ma, No Applets!

  789. Debabelization

  790. Twelve Free Chemistry Databases

  791. Stone Soup

  792. From SMILES to InChI with OBRuby

  793. Stone Knives and Bear Skins

  794. OBRuby: A Ruby Interface to Open Babel

  795. Agile Chemical Informatics Development with CDK and Ruby: RCDK-0.3.0

  796. More Open Access in the Sciences: Metal-Based Drugs and Hindawi Publishing

  797. Scripting Java with Ruby: Yet Another Java Bridge

  798. Metaprogramming with Ruby: Mapping Java Packages Onto Ruby Modules

  799. Making the Case: Milestones in Bio- and Chem(o)informatics

  800. Molecular Style Sheets: Combining SVG and CSS

  801. Disruptive Innovation in Scientific Publishing: Free Journal Management Systems

  802. Disruptive Innovation in Scientific Publishing: Directory of Open Access Journals

  803. From IUPAC Nomenclature to 2-D Structures With OPSIN

  804. Compiling C to Java Bytecode

  805. Decoding IUPAC Names With OPSIN

  806. Making the Case

  807. Software That Just Works

  808. Running Ruby Java Bridge on Windows

  809. Hacking PubChem: Direct Access with FTP

  810. Hacking PubChem: Free Speech or Free Beer?

  811. Looking at InChIs

  812. CDK, the Ruby Way: RCDK-0.2.0

  813. Hacking PubChem: Entrez Programming Utilities

  814. Mashups for Fun and Profit

  815. Hacking PubChem: Why The Open Access Fight is Just the Beginning

  816. Hacking PubChem: Query by SMILES

  817. Point and Shoot Chemical Informatics Software

  818. Decoding InChIs with Rino

  819. Toward an Open, Worldwide Chemical Information Network

  820. Taking a SWIG of InChI

  821. CDK, the Ruby Way

  822. The Chemically-Aware Web: Are We There Yet?

  823. Visualizing IUPAC Names with ChemNomParse

  824. Chemical Nomenclature Translation

  825. Generating and Serving 2-D Molecular SVGs

  826. Chemical Reviews on Wikipedia

  827. Rendering Molecules with SVG on the Web

  828. The Automatic Encoding of Chemical Structures

  829. Hacking NMRShiftDB

  830. Peculiarities of Chemical Information

  831. Humanizing Line Notations

  832. Hacking PubChem with Ruby

  833. Drawing 2-D Structures with Structure-CDK

  834. From SMILES to InChI: Rino, CDK, and Ruby Java Bridge

  835. Scripting Java Libraries with Ruby Java Bridge

  836. Computational Perception and Recognition of Digitized Molecular Structures

  837. Scripting CDK with JRuby

  838. Scripting Octet with JRuby

  839. Readily Available, Without Infringements or Restrictions

  840. Four Free 2-D Structure Editors for Web Applications

  841. Opportunities for Alternative Suppliers of Secondary Chemical Information

  842. A First Look at Modular Chemical Descriptor Language (MCDL)

  843. History of Abstracting at Chemical Abstracts Service

  844. 107 Years of Line-Formula Notations (1861-1968)

  845. Ruby and InChI: The Rino Library

  846. Reading Behavior of Chemists

  847. ChemRuby First Look

  848. Changes

  849. InChI Canonicalization Algorithm