Archive

  1. Molecular Assembly Index

  2. Standard InChI

  3. Of Zero-Order Bonds and Bonding Systems

  4. InChI Syntax

  5. An Introduction to the ChemDraw CDXML Format

  6. Running InChI Anywhere with WebAssembly

  7. Parsing InChI: It's Complicated

  8. Purr: A SMILES Toolkit for Rust

  9. Fast Hydrogen Counting in SMILES

  10. Benchmarking Iteration from a Rust Trait

  11. Matched Molecular Pairs

  12. SMILES Formal Grammar Revisited

  13. Abstract Syntax Trees for SMILES

  14. A Workbench for Machine Learning in Chemistry

  15. SMILES Reading Performance: RDKit vs ChemCore

  16. Start Seeing Valence and Core Electrons

  17. Running a SMILES Validation Benchmark

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

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

  20. Getting Started with DeepChem

  21. Saying No to Browser UI Frameworks

  22. A Smallest Set of Smallest Rings

  23. SMILES Validation in the Browser

  24. Getting Started with RDKit and Jupyter

  25. Python Extensions in Pure Rust with PyO3

  26. Wrapping Rust Types as Python Classes

  27. A Guide to Molecular Standardization

  28. Reading Large SDfiles in Rust

  29. The SDfile Format

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

  31. Compiling Rust to WebAssembly: A Simple Example

  32. Returning Rust Iterators

  33. OxMol: Rust/Python Bindings for ChemCore

  34. Hydrogen Suppression in SMILES

  35. ChemCore: A Cheminformatics Toolkit for Rust

  36. Let's Build a SMILES Parser in Rust

  37. Hydrogen Suppression in Cheminformatics

  38. Cheminformatics in Rust: Implementing a Minimal Molecule API

  39. Stereochemistry and Atom Parity in SMILES

  40. Multi-Atom Bonding in Cheminformatics

  41. SMILES Formal Grammar

  42. Hydrogen Suppression in Molfiles

  43. A Minimal Molecule API

  44. COVID MoonShot

  45. Azithromycin and COVID-19

  46. Formal Charge and Bond Order are Side Effects

  47. A Brief Introduction to Graph Convolutional Networks

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

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

  50. Graphs in Rust: Introducing Gamma

  51. A Comprehensive Treatment of Aromaticity in the SMILES Language

  52. Graphs in Rust: An Introduction to Petgraph

  53. Rust Ownership by Example

  54. Rust for Cheminformatics

  55. First Steps in WebAssembly: Hello World

  56. A Minimal Graph API

  57. Virtual Hydrogens

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

  59. Security Theater and the Blockchain Project

  60. Compiling InChI to WebAssembly Part 1: Hello InChI

  61. JavaScript for Cheminformatics, Part 2

  62. The SMILES Substructure Search Fallacy

  63. The Maximum Matching Problem

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

  65. Class-Free Object-Oriented Programming

  66. The Language of Organic Chemistry

  67. Distributed Chemistry

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

  69. The NextMove Patent Reaction Dataset

  70. Scanner-Driven Parser Development

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

  72. Computing Extended Connectivity Fingerprints

  73. The Horrifying Future of Scientific Communication

  74. Planes, Trains, and Organic Syntheses

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

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

  77. A Second Failed Test of ACS Articles on Request

  78. Chemical Structure Copy and Paste Problems

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

  80. Solving Organic Chemistry's Oldest Problem

  81. Evernote as an Electronic Lab Notebook (ELN)

  82. Copyright for Chemists: Promoting Reuse through Open Licensing

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

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

  85. Copyright for Chemists

  86. Anonymous Science and the Survival of BlogSyn

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

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

  89. Reshoring Pharma Jobs

  90. Ambassador for Chemistry?

  91. How to Get a Job Like Mine

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

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

  94. Two Windows are Better Than One

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

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

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

  98. Why Organic Chemistry is Like Facebook

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

  100. Why ACS Must Come Clean on Journal Publication Costs

  101. Education of a Scientist

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

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

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

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

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

  107. Understanding the PyMOL User Interface

  108. Install PyMOL on Mac OS X Snow Leopard

  109. Install PyMOL on Windows

  110. Install PyMOL on Ubuntu Linux

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

  112. An Introduction to Foldit

  113. Easily Install PyMOL on Mac OSX

  114. How to Validate CAS Registry Numbers in JavaScript

  115. Display Inline SVG Using the <img> Tag

  116. Similarity-Potency Trees

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

  118. Shoreline: A Google Closure Project Template

  119. Sixty-Four Free Chemistry Databases

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

  121. Learn WebGL by Building a 3D Molecule Viewer

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

  123. Changes

  124. Drugable.com: Web Software for Drug Discovery

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

  126. Standardization in Lab Automation: The SiLA Consortium

  127. Really Drug-Like Molecules

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

  129. Jmol Without Applets Using Websockets

  130. PicoSpin and the Incredible Shrinking Lab

  131. WebGL and What It Means for Chemistry

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

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

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

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

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

  137. Name That Graph

  138. Just Add Points?

  139. The Mysterious Google Chrome SVG Bug Revisited

  140. 200 Countries and 200 Years in 4 Minutes

  141. The Mysterious Google Chrome SVG Bug

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

  143. Atom Labels Now Available in ChemWriter 2

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

  145. Inkspot Science - Pipeline Pilot for the Cloud?

  146. Google Closure - Building Complex Applications with JavaScript

  147. Building ChemWriter 2 - Pivotal Tracker for Project Management

  148. ChemWriter 2 - Better Structure Editor Deployment Through JavaScript

  149. Jeux Sans Frontieres

  150. ChemWriter 2 Preview

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

  152. The ACS Versus Leadscope Case

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

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

  155. Predicting Synthetic Accessibility

  156. Name That Graph

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

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

  159. The FDA Unique Ingredient Identifier (UNII)

  160. A Lightweight and Portable Java Interface to InChI

  161. Freeform Natural Laws from Experimental Data

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

  163. Poster at the CDD Community Meeting

  164. Cheminformatics Data Pipelining with KNIME - Getting Started

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

  166. Software Downsizing

  167. Node.js

  168. A Brief Introduction to Lawson Numbers

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

  170. Reading and Translating ChemDraw CDX Files with OpenBabel

  171. A Brief Introduction to the ChemDraw CDX File Format

  172. Scrum in Under Ten Minutes

  173. The Graph Traversal Programming Pattern

  174. Goodbye Paper, Hello Mendeley

  175. NoSQL is Web Scale [NSFW]

  176. Google Does a Spinning Molecule Thingie

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

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

  179. Visual Representation of Query Structures

  180. Whyday and Putting Away Your Best Practices

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

  182. ACS Appeals Leadscope Case to Ohio Supreme Court

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

  184. Building ChemWriter 2 - JavaScript All the Way Down

  185. Mirroring PubChem the Easy Way with PubChem Fu

  186. Rational, Self-Maximizing Actors

  187. Symposium: Recent Progress in Chemical Structure Representation

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

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

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

  191. Latest CTFile Formats Specification Available Now from Symyx

  192. 1981 Time Capsule: The Future of Newspaper Publication

  193. The Avalanche of Low-Quality Research?

  194. What About Chempedia?

  195. HTML 5, Mobile Devices, and Chemistry

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

  197. Chemical Inventory Systems: Cheminformatics' Problem Child?

  198. Gigabytes of Chemical Information - Now Free for Download

  199. Chemistry Has a Long Tail - Deal With It

  200. How To Kill the DOI System

  201. Two Chemistry Apps for Mobile Devices

  202. Cheminformatics in JavaScript: JChemHub

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

  204. Awesome People: Andrew Warner

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

  206. Wise People

  207. Practical Chemistry on the Web

  208. The Scientist's Dilemma

  209. Wiley DOI Fail

  210. Wanted: A Few Good Chemists

  211. InChI 1.03 Prerelease

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

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

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

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

  216. Chempedia at the Spring ACS

  217. Jeux Sans Frontieres

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

  219. Smaller, Cheaper, More Powerful

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

  221. Why is Chempedia Lab Failing?

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

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

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

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

  226. Quote of the Week: Print References

  227. Everything Old is New Again: WLN in PubChem

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

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

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

  231. PubCouch: Create Your Own Custom PubChem Subset

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

  233. PubCouch: Install CouchDB on Ubuntu Karmic From Source

  234. PubCouch: A CouchDB Interface to PubChem

  235. The Future of PyMOL

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

  237. StructureDB - A Profiling Session

  238. Talking About Chempedia and the Future of Scientific Communication

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

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

  241. Pinpoint Performance Problems with Google Speed Tracer

  242. JavaScript Survival: Screw.Unit

  243. Casting a Wide Net in Cheminformatics

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

  245. Chempedia Data Downloads: Free as in Free

  246. A Clean, Well-Lit Place for Spectra

  247. Warren DeLano

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

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

  250. Chempedia Launch Day Wrapup

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

  252. Building Chempedia: Heroku, DNS, and Propagation

  253. Welcome to Chempedia!

  254. Avogadro 1.0

  255. Tech Fridays: The Web That Wasn't

  256. Chempedia: A Social Medium for Chemical Information

  257. Building Chempedia - Heroku Deployment First Impressions

  258. Tech Fridays: Galaxy Zoo

  259. The SMILES Antipattern

  260. The Future of Scientific Publication - Role Reversal Ahead

  261. Tech Fridays: Google Web Toolkit

  262. Building Chempedia: Deployment with Heroku and EC2

  263. Drug Discovery on the Web

  264. Last Chance to Win a ChemWriter Domain License

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

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

  267. Is the Electronic Laboratory Notebook Doomed?

  268. A RESTful Interface for Toxicity Prediction

  269. Tech Fridays: Google Chrome Frame

  270. Win a Free ChemWriter License for Your Site

  271. Reverse Auction for Specialty Chemicals

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

  273. Casual Saturdays: Optimistic Design

  274. Tech Fridays: PubSubHubbub

  275. Stereochemistry Puzzler: Answers

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

  277. Stereoisomer Generation

  278. Casual Saturdays: Extreme Testing

  279. Tech Fridays: JavaScript - The Good Parts

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

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

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

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

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

  285. Human Computing

  286. The RESTful Chemical Tracking System Part 2 - Resources

  287. The RESTful Chemical Tracking System Part 1 - Introduction

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

  289. Chemical Information and Marketing

  290. Molecular Modeling for Average Joes

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

  292. Casual Saturdays: Never Assume

  293. Linked Chemical Data @ Google TechTalks

  294. Graph Databases and Cheminformatics - Neo4j

  295. Chemcaster - The REST Web API for Cheminformatics

  296. Seventeen GitHub Accounts to Watch in Cheminformatics

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

  298. MX-1.0 Beta 2

  299. Hashing and the Universal Molecular Identifier

  300. Always Be Testing: Using Mockito in MX

  301. Casual Saturdays: Bird's Eye

  302. Porting MX - CDK-Compatible VF Implementation

  303. Innovation: What Thinking Outside the Box Actually Means

  304. 3D Molecular Visualization with Avogadro

  305. Casual Saturdays - Turtles All The Way Down

  306. Open Source Cheminformatics Tools and Data

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

  308. Beginning of the End for ACS Journal Print Editions

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

  310. Nifty GitHub Features: Integrated Issue Tracking

  311. Casual Saturdays: Linked Data

  312. MX-1.0 Beta 1

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

  314. Small Libraries and GitHub: Applet-Fu

  315. On This Day In Organic Chemistry, 1874

  316. RESTful Substructure Search

  317. Painless Source Code Highlighting with Prettify

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

  319. Name That Graph

  320. Still More Free Chemistry Databases and Web Services

  321. Forking ONS Challenge Solubility Code on GitHub

  322. Downloadable eMolecules Datasets

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

  324. Casual Saturdays: Repurpose

  325. Updating Ruby CDK

  326. Science Doesn't Need Journals

  327. Building Chemistry Communities

  328. Learning from StackOverflow: Building Chemistry Communities

  329. Scientific Blogging - Ignore It and Be Ignored?

  330. Casual Saturdays: Correlation

  331. The First InChIKey Collision

  332. CouchDB for Chemistry

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

  334. Antisocial Journals

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

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

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

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

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

  340. ACS To Suspend Print Publication of All Journals

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

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

  343. Casual Saturdays: Building Blocks

  344. Cheminformatics, Crowds, and Cha-Ching

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

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

  347. Casual Saturdays: Twittervision

  348. What's Up With Chempedia?

  349. Sixty-Four Free Chemistry Databases

  350. Casual Saturdays: What's Phase 2?

  351. Interconvert Database Formats in Rails with YamlDB

  352. Substructure Search Idoms: Hydrogen Means Block Substitution

  353. The Bikeshed Effect

  354. $299 ChemWriter Domain Licenses During March

  355. Broken Business Models and Bailouts

  356. Cheminformatics and Micropublication in Chemistry

  357. What the Heck is RDF?

  358. What the Heck is the Semantic Web?

  359. Zusammen: The Other Half of the Story

  360. Casual Saturdays: The Lazy Path to Enlightenment

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

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

  363. Casual Saturdays: Popular Belief

  364. Chemical Substructure Search in SQL

  365. Chemical Informatics Guys Don't Get It

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

  367. Web-Centric Science

  368. Scaling Up Scientific Conversation

  369. GitHub for Chemistry: Revision Controlled Datasets?

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

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

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

  373. Casual Saturdays: Bobby Tables

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

  375. Open Benchmarks for Cheminformatics: Working with Japex

  376. Merb on JRuby

  377. Exhaustive Ring Perception With MX

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

  379. The Electronic Laboratory Notebook Trap

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

  381. Exhaustive Ring Perception

  382. Reading and Writing SD Files With MX

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

  384. Mr. InChI - Tear Down This Wall

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

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

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

  388. Open Benchmarks for Cheminformatics

  389. Choose Java for Speed

  390. Reading SMILES with MX

  391. Five Questions About the InChI Resolver

  392. Open Source Cheminformatics in Python with MX

  393. Flexible Depth-First Search With MX

  394. Goodbye Subversion, Hello Git and GitHub

  395. Getting Started with MX

  396. Casual Saturdays: Complexity

  397. ChemPhoto Beta-2

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

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

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

  401. One of These Things is Not Like The Others

  402. Casual Saturdays: Business Plan

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

  404. Billions and Billions

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

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

  407. ChemPhoto Beta-1 Now Available

  408. Flying Coach

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

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

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

  412. Casual Saturdays: Shoulders of Giants

  413. PubChem WTF #1

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

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

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

  417. Name That Graph

  418. Recombining Compressed PubChem SD Files with Open Babel

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

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

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

  422. What Good is a Scientific Blog?

  423. Casual Saturdays: Blind Trust

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

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

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

  427. Stack Overflow - Technical Discussion Forums and Modern Chemistry

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

  429. Casual Saturdays: Balkanization

  430. Your Favorite Chemical Spreadsheet

  431. Imaging Chemical Structures with ChemPhoto: WYSIWYG Drawing Settings

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

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

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

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

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

  437. JavaScript for Cheminformatics - Using the Prototype Framework

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

  439. Encapsulated PostScript for Cheminformatics

  440. Casual Saturdays: There is No Shelf

  441. Grand Challenges in Cheminformatics

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

  443. Casual Saturdays: Mundaneum

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

  445. Validating CAS Numbers

  446. Vector Markup Language for Cheminformatics

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

  448. JavaScript for Cheminformatics

  449. Casual Saturdays: Kinetic Sculpture

  450. 3D Molecule Viewer on the iPhone

  451. Extending InChI Stereochemistry

  452. Scientific Commons: Cleaning Up Science's Basement

  453. Casual Saturdays: How Important is Science Education?

  454. Open Babel 2.2.0

  455. Building Chempedia: Learning About Contributors

  456. ChemWriter 1.3.1

  457. GlaxoSmithKline Donates Cancer Genomics Dataset to Public Information Network

  458. 3D Molecular Visualization on the Web: OpenAstexViewer

  459. Screencast: Drawing Structures Quickly With ChemWriter

  460. Better Structure Drawing With ChemWriter 1.3.0

  461. Casual Saturdays: A Thousand Years of Darkness

  462. Extreme Data Visualization

  463. Chemistry, The Web, and Netflix

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

  465. Casual Saturdays: Google AppEngine

  466. The Other Vector Graphics Markup Language

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

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

  469. A Simple and Portable Ruby Interface to InChI

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

  471. Small Molecule 3D Coordinates From PubChem

  472. Building Chempedia: Social Networking Applied to Chemistry

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

  474. Building Chempedia - Resizable Structures With ChemWriter

  475. Casual Saturdays: Thinking Inside the Box

  476. Building Chempedia: The Human Element

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

  478. Building Chempedia - Start Simple, Then Iterate

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

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

  481. 1908 and All That: The Long Tail and Chemistry

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

  483. Cheminformatics Puzzler #2: Planar Chiral Paracyclophanes

  484. Just a Flesh Wound

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

  486. Solve Web Application Scaling Problems With Signed Applets

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

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

  489. Building a Technology Company the Old-Fashioned Way

  490. Is reCAPTCHA Trying to Tell Me Something?

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

  492. Yet Another Free Chemistry Database: Pherobase

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

  494. Chempedia.net - Mashing Up PubChem and Wikipedia

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

  496. Casual Saturdays: Periodicity is Just a Theory

  497. ACS Loses $27 Million Case Against Leadscope

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

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

  500. Open Access: Think Globally, Act Locally

  501. NIH Hears Publisher Feedback on Open Access Mandate

  502. Cheminformatics Puzzler #1

  503. Startup School 2008 at Stanford

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

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

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

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

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

  509. How Would Your Cheminformatics Tool Do This?

  510. Casual Saturdays: APOD

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

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

  513. Swing Sightings: SciFinder Web Version

  514. Casual Saturdays: Steampunk

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

  516. Testing Automatic Chemical Structure Recognition with OSRA

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

  518. How Would Your Cheminformatics Tool Do This?

  519. Raiding Chemistry's Data Tombs

  520. Casual Saturdays: Nano

  521. Hacking JSpecView - Enhancing the User Interface

  522. Molecule of the Day: Carminic Acid

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

  524. Filthy Rich Clients

  525. Hacking JSpecView - Creating an HTML Test Harness

  526. Casual Saturdays: Pareidolia

  527. How Would Your Cheminformatics Tool Do This?

  528. Swing Sightings: LigandScout

  529. Hacking JSpecView - Getting Organized with Ant

  530. An Introduction to JSpecView

  531. The New Scientific Publishers

  532. Casual Saturdays: Verge

  533. How Would Your Cheminformatics Tool Do This?

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

  535. Swing Sightings: Chenomx NMR Suite

  536. Science Blogging Anthology Now in Print

  537. ChemWriter Now Available for Download

  538. Casual Saturdays: Nanosolar

  539. My Favorite Eclipse Shortcut - Quick Fix

  540. How Would Your Cheminformatics Tool Do This?

  541. Subscribe to Depth-First by Email

  542. The Fundamental Cheminformatics Toolset

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

  544. A New Beginning or More of the Same?

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

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

  547. How Would Your Cheminformatics Tool Do This?

  548. Casual Saturdays: Entrepreneurship

  549. Security and the Online Chemical Catalog

  550. Simple 3D Conformer Generation with Smi23D

  551. How Would Your Cheminformatics Tool Do This?

  552. Run Babel Anywhere Java Runs with JBabel

  553. Casual Saturdays: Daybreak

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

  555. How Would Your Cheminformatics Tool Do This?

  556. Signal to Noise and the Chemistry Blog

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

  558. Casual Saturdays: Perspective

  559. How Would Your Cheminformatics Tool Do This?

  560. How Would Your Cheminformatics Tool Do This?

  561. SMILES and Aromaticity: Broken?

  562. ChemWriter, Chemical Structures, and the Web

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

  564. Casual Saturdays: Hackintosh

  565. How Would Your Cheminformatics Tool Do This?

  566. Simple Installation of Rubidium

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

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

  569. Casual Saturdays: Cynical Dreamer

  570. Why Web Development is Hard

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

  572. Making the Case: OpenSMILES

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

  574. Parsing SD Files with Ruby and Rubidium

  575. Casual Saturdays: How Television Works

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

  577. How Would Your Cheminformatics Tool Do This?

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

  579. Cheminformatics for Ruby - Getting Started with Rubidium

  580. How Would Your Cheminformatics Tool Do This?

  581. Casual Saturdays: Wikipedia in 2001

  582. Eolas and jActivating - Working Around a Workaround

  583. How Would Your Cheminformatics Tool Do This?

  584. JInChI - Run InChI Anywhere Java Runs

  585. How Would Your Cheminformatics Tool Do This?

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

  587. Casual Saturdays: The Four Elements

  588. Building Rubidium - Creating a RubyForge Project Space

  589. Casual Saturdays: Vishnu

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

  591. How Would Your Cheminformatics Tool Do This?

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

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

  594. Casual Saturdays: Argument Clinic

  595. JRuby for Cheminformatics - Parsing IUPAC Nomenclature with OPSIN

  596. How Would Your Cheminformatics Tool Do This?

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

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

  599. JRuby for Cheminformatics - Parsing SMILES Simply

  600. Five Reasons to Start Using JRuby Now

  601. Casual Saturdays: Truthiness

  602. What Makes Wikipedia Tick?

  603. Ruby CDK for Newbies

  604. Designing the Obvious: Permalinks and Paradigms

  605. Can Your Cheminformatics Tool Do This?

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

  607. Casual Saturdays: Wwwwwipeout

  608. Designing the Obvious

  609. InChI for Newbies

  610. PubChem for Newbies

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

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

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

  614. Taming the Wild Things

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

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

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

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

  619. Casual Saturdays: On Conformity

  620. Name That Graph

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

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

  623. OwnTerms: Legal Templates for the Rest of Us

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

  625. Casual Saturdays: Pretty Cool, Huh?

  626. Science Meets YouTube: Embedded JoVE Videos

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

  628. Name That Graph Revealed - Oligarchy 2.0

  629. Modern Approaches to Data Visualization

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

  631. Fighting Comment Spam on the Cheap with CAPTCHA

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

  633. Name That Graph

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

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

  636. ScienceHack: YouTube Meets Chemistry

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

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

  639. Five Ways to Use PubChem Right Now

  640. Googling for Molecules with InChIMatic and Firefly

  641. Java Interface to PubChem's Power User Gateway

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

  643. James Gosling Unplugged

  644. Ten Things That Surprised Me About Blogging

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

  646. Name That Graph

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

  648. The Best 55 Online Periodic Tables

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

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

  651. Conversations with James

  652. Editable and Searchable 2D Molecular Images

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

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

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

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

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

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

  659. Waldorf Salad

  660. Yet Another Free Chemistry Database: Heterocycles Web Edition

  661. PubChem is a Platform

  662. Manage Your Bibliography with Firefox and Zotero

  663. Starting, Quitting, and Finishing

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

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

  666. Hacking CiteULike - Metascripting with Ruby and Session

  667. Open Notebook Science Using InChIMatic

  668. Everything is Miscellaneous

  669. We Don't Need No Stinkin' Copyright

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

  671. Buggotea: The Problem with Abundance

  672. Can Your Cheminformatics Tool Do This?

  673. Hacking PubChem - Learning to Speak PUG

  674. Hacking PubChem - Power User Gateway

  675. Open Access in Organic Chemistry

  676. RESTful Cheminformatics

  677. Just Say 'No' to Pentavalent Carbon

  678. Flex, Rich Internet Applications, and Cheminformatics

  679. Name That Graph

  680. Simple CAS Number Lookup with PubChem

  681. My InChI Runneth Over

  682. Interactive Ruby Open Babel

  683. Scientific Publication and the Seven Deadly Sins

  684. Hashing InChIs

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

  686. Update: InChI Canonicalization Algorithm

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

  688. Golden Rules for Open Source

  689. Strings and Things

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

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

  692. Self-Referential

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

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

  695. Roll Your Own Chemical Database With Free Components

  696. Structure Diagram Generation

  697. Painless Installation of Ruby Open Babel

  698. Can Your Cheminformatics Tool Do This?

  699. Creating Canonical SMILES with Ruby Open Babel

  700. The Aesthetics of Chemical Structure Diagrams

  701. Rethinking the Command Line for Chemistry

  702. Source Code, Science, and Advertising

  703. Why I Still Don't Use Connotea

  704. SciLink: Science Meets Facebook

  705. Customize InChI Output with Rino

  706. Software, Science, and Startups

  707. Do You Use the Command Line?

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

  709. From IUPAC Name to Molecular Formula with Ruby CDK

  710. Web 2.0 and Chemistry

  711. Yet Another Free Chemistry Database: FooDB

  712. Why the Web Isn't Ready for Chemistry

  713. Bountiful Quantities of Useless Features

  714. Bryan Vickery on What's Broken in Cheminformatics

  715. Googling for Molecules: New and Improved InChIMatic

  716. InChI Spam

  717. Making the Case - Flux-2

  718. The Power of Simple

  719. Octet Fundamentals - Immutable Molecules

  720. Google for Molecules with InChIMatic

  721. Twist and Shout

  722. Woz on Design and Constraints

  723. What's Broken in Cheminformatics?

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

  725. Octet Fundamentals: A Documented System of Atomic Masses

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

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

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

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

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

  731. Thirty-Two Free Chemistry Databases

  732. Making the Case: Topological Maximum Cross Correlation

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

  734. Making the Case: Personal Chemistry Client

  735. Collective Intelligence and the Dumbness of Crowds

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

  737. The Scientific Debate: Digg Meets Science?

  738. ChemRefer: Free Direct Access to the Primary Literature

  739. FlexMol and Axial Chirality: N-Arylacrylanilides

  740. Decoding InChIs: An Introduction to Ninja

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

  742. The Axial Chirality Problem

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

  744. Copyright 2.0 and Open Science

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

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

  747. Dispelling Open Source Confusion: An Introduction to Licenses

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

  749. The (Chemical Information) World is Flat

  750. Scaffolding

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

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

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

  754. Anatomy of a Cheminformatics Web Application: InChIMatic

  755. Making the Case: Similarity by Compression

  756. The Problem with Ferrocene

  757. Hacking Molbank: Creating a Graphical Table of Contents

  758. BioRails

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

  760. Anatomy of a Cheminformatics Web Application: Ajaxifying Depict

  761. Hacking Molbank: Downloading a Complete Chemistry Journal

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

  763. We Have Met the Enemy and He Is Us

  764. The Open Access Ecosystem

  765. Anatomy of a Cheminformatics Web Application: Beautifying Depict

  766. Scripting Molecular Fingerprints with Ruby CDK

  767. Build a Rails Cheminformatics Application in Thirty Minutes

  768. Unchaining Chemistry from the Desktop

  769. Visualizing Cheminformatics Algorithms

  770. Electric Cars and Open Access

  771. Diversity-Oriented Chemical Informatics

  772. Eleven Free Cheminformatics Scripting Environments

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

  774. Name That Graph

  775. Look Ma, No Applets!

  776. Debabelization

  777. Twelve Free Chemistry Databases

  778. Stone Soup

  779. From SMILES to InChI with OBRuby

  780. Stone Knives and Bear Skins

  781. OBRuby: A Ruby Interface to Open Babel

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

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

  784. Scripting Java with Ruby: Yet Another Java Bridge

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

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

  787. Molecular Style Sheets: Combining SVG and CSS

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

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

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

  791. Compiling C to Java Bytecode

  792. Decoding IUPAC Names With OPSIN

  793. Making the Case

  794. Running Ruby Java Bridge on Windows

  795. Software That Just Works

  796. Hacking PubChem: Direct Access with FTP

  797. Hacking PubChem: Free Speech or Free Beer?

  798. Looking at InChIs

  799. CDK, the Ruby Way: RCDK-0.2.0

  800. Mashups for Fun and Profit

  801. Hacking PubChem: Entrez Programming Utilities

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

  803. Hacking PubChem: Query by SMILES

  804. Point and Shoot Chemical Informatics Software

  805. Decoding InChIs with Rino

  806. Toward an Open, Worldwide Chemical Information Network

  807. Taking a SWIG of InChI

  808. CDK, the Ruby Way

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

  810. Visualizing IUPAC Names with ChemNomParse

  811. Chemical Nomenclature Translation

  812. Generating and Serving 2-D Molecular SVGs

  813. Chemical Reviews on Wikipedia

  814. Rendering Molecules with SVG on the Web

  815. The Automatic Encoding of Chemical Structures

  816. Hacking NMRShiftDB

  817. Peculiarities of Chemical Information

  818. Humanizing Line Notations

  819. Hacking PubChem with Ruby

  820. Drawing 2-D Structures with Structure-CDK

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

  822. Scripting Java Libraries with Ruby Java Bridge

  823. Computational Perception and Recognition of Digitized Molecular Structures

  824. Scripting CDK with JRuby

  825. Readily Available, Without Infringements or Restrictions

  826. Scripting Octet with JRuby

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

  828. Opportunities for Alternative Suppliers of Secondary Chemical Information

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

  830. History of Abstracting at Chemical Abstracts Service

  831. 107 Years of Line-Formula Notations (1861-1968)

  832. Ruby and InChI: The Rino Library

  833. Reading Behavior of Chemists

  834. ChemRuby First Look

  835. Changes

  836. InChI Canonicalization Algorithm