1. Of Zero-Order Bonds and Bonding Systems

  2. InChI Syntax

  3. An Introduction to the ChemDraw CDXML Format

  4. Running InChI Anywhere with WebAssembly

  5. Parsing InChI: It's Complicated

  6. Purr: A SMILES Toolkit for Rust

  7. Fast Hydrogen Counting in SMILES

  8. Benchmarking Iteration from a Rust Trait

  9. Matched Molecular Pairs

  10. SMILES Formal Grammar Revisited

  11. Abstract Syntax Trees for SMILES

  12. A Workbench for Machine Learning in Chemistry

  13. SMILES Reading Performance: RDKit vs ChemCore

  14. Start Seeing Valence and Core Electrons

  15. Running a SMILES Validation Benchmark

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

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

  18. Getting Started with DeepChem

  19. Saying No to Browser UI Frameworks

  20. A Smallest Set of Smallest Rings

  21. SMILES Validation in the Browser

  22. Getting Started with RDKit and Jupyter

  23. Python Extensions in Pure Rust with PyO3

  24. Wrapping Rust Types as Python Classes

  25. A Guide to Molecular Standardization

  26. Reading Large SDfiles in Rust

  27. The SDfile Format

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

  29. Compiling Rust to WebAssembly: A Simple Example

  30. Returning Rust Iterators

  31. OxMol: Rust/Python Bindings for ChemCore

  32. Hydrogen Suppression in SMILES

  33. ChemCore: A Cheminformatics Toolkit for Rust

  34. Let's Build a SMILES Parser in Rust

  35. Hydrogen Suppression in Cheminformatics

  36. Cheminformatics in Rust: Implementing a Minimal Molecule API

  37. Stereochemistry and Atom Parity in SMILES

  38. Multi-Atom Bonding in Cheminformatics

  39. SMILES Formal Grammar

  40. Hydrogen Suppression in Molfiles

  41. A Minimal Molecule API

  42. COVID MoonShot

  43. Azithromycin and COVID-19

  44. Formal Charge and Bond Order are Side Effects

  45. A Brief Introduction to Graph Convolutional Networks

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

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

  48. Graphs in Rust: Introducing Gamma

  49. A Comprehensive Treatment of Aromaticity in the SMILES Language

  50. Graphs in Rust: An Introduction to Petgraph

  51. Rust Ownership by Example

  52. Rust for Cheminformatics

  53. First Steps in WebAssembly: Hello World

  54. A Minimal Graph API

  55. Virtual Hydrogens

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

  57. Security Theater and the Blockchain Project

  58. Compiling InChI to WebAssembly Part 1: Hello InChI

  59. JavaScript for Cheminformatics, Part 2

  60. The SMILES Substructure Search Fallacy

  61. The Maximum Matching Problem

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

  63. Class-Free Object-Oriented Programming

  64. The Language of Organic Chemistry

  65. Distributed Chemistry

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

  67. The NextMove Patent Reaction Dataset

  68. Scanner-Driven Parser Development

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

  70. Computing Extended Connectivity Fingerprints

  71. The Horrifying Future of Scientific Communication

  72. Planes, Trains, and Organic Syntheses

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

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

  75. A Second Failed Test of ACS Articles on Request

  76. Chemical Structure Copy and Paste Problems

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

  78. Solving Organic Chemistry's Oldest Problem

  79. Evernote as an Electronic Lab Notebook (ELN)

  80. Copyright for Chemists: Promoting Reuse through Open Licensing

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

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

  83. Copyright for Chemists

  84. Anonymous Science and the Survival of BlogSyn

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

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

  87. Reshoring Pharma Jobs

  88. Ambassador for Chemistry?

  89. How to Get a Job Like Mine

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

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

  92. Two Windows are Better Than One

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

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

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

  96. Why Organic Chemistry is Like Facebook

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

  98. Why ACS Must Come Clean on Journal Publication Costs

  99. Education of a Scientist

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

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

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

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

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

  105. Understanding the PyMOL User Interface

  106. Install PyMOL on Mac OS X Snow Leopard

  107. Install PyMOL on Windows

  108. Install PyMOL on Ubuntu Linux

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

  110. An Introduction to Foldit

  111. Easily Install PyMOL on Mac OSX

  112. How to Validate CAS Registry Numbers in JavaScript

  113. Display Inline SVG Using the <img> Tag

  114. Similarity-Potency Trees

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

  116. Shoreline: A Google Closure Project Template

  117. Sixty-Four Free Chemistry Databases

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

  119. Learn WebGL by Building a 3D Molecule Viewer

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

  121. Changes

  122. Web Software for Drug Discovery

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

  124. Standardization in Lab Automation: The SiLA Consortium

  125. Really Drug-Like Molecules

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

  127. Jmol Without Applets Using Websockets

  128. PicoSpin and the Incredible Shrinking Lab

  129. WebGL and What It Means for Chemistry

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

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

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

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

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

  135. Name That Graph

  136. Just Add Points?

  137. The Mysterious Google Chrome SVG Bug Revisited

  138. 200 Countries and 200 Years in 4 Minutes

  139. The Mysterious Google Chrome SVG Bug

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

  141. Atom Labels Now Available in ChemWriter 2

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

  143. Inkspot Science - Pipeline Pilot for the Cloud?

  144. Google Closure - Building Complex Applications with JavaScript

  145. Building ChemWriter 2 - Pivotal Tracker for Project Management

  146. ChemWriter 2 - Better Structure Editor Deployment Through JavaScript

  147. Jeux Sans Frontieres

  148. ChemWriter 2 Preview

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

  150. The ACS Versus Leadscope Case

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

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

  153. Predicting Synthetic Accessibility

  154. Name That Graph

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

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

  157. The FDA Unique Ingredient Identifier (UNII)

  158. A Lightweight and Portable Java Interface to InChI

  159. Freeform Natural Laws from Experimental Data

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

  161. Poster at the CDD Community Meeting

  162. Cheminformatics Data Pipelining with KNIME - Getting Started

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

  164. Software Downsizing

  165. Node.js

  166. A Brief Introduction to Lawson Numbers

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

  168. Reading and Translating ChemDraw CDX Files with OpenBabel

  169. A Brief Introduction to the ChemDraw CDX File Format

  170. Scrum in Under Ten Minutes

  171. The Graph Traversal Programming Pattern

  172. Goodbye Paper, Hello Mendeley

  173. NoSQL is Web Scale [NSFW]

  174. Google Does a Spinning Molecule Thingie

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

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

  177. Visual Representation of Query Structures

  178. Whyday and Putting Away Your Best Practices

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

  180. ACS Appeals Leadscope Case to Ohio Supreme Court

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

  182. Building ChemWriter 2 - JavaScript All the Way Down

  183. Mirroring PubChem the Easy Way with PubChem Fu

  184. Rational, Self-Maximizing Actors

  185. Symposium: Recent Progress in Chemical Structure Representation

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

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

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

  189. Latest CTFile Formats Specification Available Now from Symyx

  190. 1981 Time Capsule: The Future of Newspaper Publication

  191. The Avalanche of Low-Quality Research?

  192. What About Chempedia?

  193. HTML 5, Mobile Devices, and Chemistry

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

  195. Chemical Inventory Systems: Cheminformatics' Problem Child?

  196. Gigabytes of Chemical Information - Now Free for Download

  197. Chemistry Has a Long Tail - Deal With It

  198. How To Kill the DOI System

  199. Two Chemistry Apps for Mobile Devices

  200. Cheminformatics in JavaScript: JChemHub

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

  202. Awesome People: Andrew Warner

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

  204. Wise People

  205. Practical Chemistry on the Web

  206. The Scientist's Dilemma

  207. Wiley DOI Fail

  208. Wanted: A Few Good Chemists

  209. InChI 1.03 Prerelease

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

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

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

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

  214. Chempedia at the Spring ACS

  215. Jeux Sans Frontieres

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

  217. Smaller, Cheaper, More Powerful

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

  219. Why is Chempedia Lab Failing?

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

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

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

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

  224. Quote of the Week: Print References

  225. Everything Old is New Again: WLN in PubChem

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

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

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

  229. PubCouch: Create Your Own Custom PubChem Subset

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

  231. PubCouch: Install CouchDB on Ubuntu Karmic From Source

  232. PubCouch: A CouchDB Interface to PubChem

  233. The Future of PyMOL

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

  235. StructureDB - A Profiling Session

  236. Talking About Chempedia and the Future of Scientific Communication

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

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

  239. Pinpoint Performance Problems with Google Speed Tracer

  240. JavaScript Survival: Screw.Unit

  241. Casting a Wide Net in Cheminformatics

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

  243. Chempedia Data Downloads: Free as in Free

  244. A Clean, Well-Lit Place for Spectra

  245. Warren DeLano

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

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

  248. Chempedia Launch Day Wrapup

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

  250. Building Chempedia: Heroku, DNS, and Propagation

  251. Welcome to Chempedia!

  252. Avogadro 1.0

  253. Tech Fridays: The Web That Wasn't

  254. Chempedia: A Social Medium for Chemical Information

  255. Building Chempedia - Heroku Deployment First Impressions

  256. Tech Fridays: Galaxy Zoo

  257. The SMILES Antipattern

  258. The Future of Scientific Publication - Role Reversal Ahead

  259. Tech Fridays: Google Web Toolkit

  260. Building Chempedia: Deployment with Heroku and EC2

  261. Drug Discovery on the Web

  262. Last Chance to Win a ChemWriter Domain License

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

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

  265. Is the Electronic Laboratory Notebook Doomed?

  266. A RESTful Interface for Toxicity Prediction

  267. Tech Fridays: Google Chrome Frame

  268. Win a Free ChemWriter License for Your Site

  269. Reverse Auction for Specialty Chemicals

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

  271. Casual Saturdays: Optimistic Design

  272. Tech Fridays: PubSubHubbub

  273. Stereochemistry Puzzler: Answers

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

  275. Stereoisomer Generation

  276. Casual Saturdays: Extreme Testing

  277. Tech Fridays: JavaScript - The Good Parts

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

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

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

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

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

  283. Human Computing

  284. The RESTful Chemical Tracking System Part 2 - Resources

  285. The RESTful Chemical Tracking System Part 1 - Introduction

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

  287. Chemical Information and Marketing

  288. Molecular Modeling for Average Joes

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

  290. Casual Saturdays: Never Assume

  291. Linked Chemical Data @ Google TechTalks

  292. Graph Databases and Cheminformatics - Neo4j

  293. Chemcaster - The REST Web API for Cheminformatics

  294. Seventeen GitHub Accounts to Watch in Cheminformatics

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

  296. MX-1.0 Beta 2

  297. Hashing and the Universal Molecular Identifier

  298. Always Be Testing: Using Mockito in MX

  299. Casual Saturdays: Bird's Eye

  300. Porting MX - CDK-Compatible VF Implementation

  301. Innovation: What Thinking Outside the Box Actually Means

  302. 3D Molecular Visualization with Avogadro

  303. Casual Saturdays - Turtles All The Way Down

  304. Open Source Cheminformatics Tools and Data

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

  306. Beginning of the End for ACS Journal Print Editions

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

  308. Nifty GitHub Features: Integrated Issue Tracking

  309. Casual Saturdays: Linked Data

  310. MX-1.0 Beta 1

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

  312. Small Libraries and GitHub: Applet-Fu

  313. On This Day In Organic Chemistry, 1874

  314. RESTful Substructure Search

  315. Painless Source Code Highlighting with Prettify

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

  317. Name That Graph

  318. Still More Free Chemistry Databases and Web Services

  319. Forking ONS Challenge Solubility Code on GitHub

  320. Downloadable eMolecules Datasets

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

  322. Casual Saturdays: Repurpose

  323. Updating Ruby CDK

  324. Science Doesn't Need Journals

  325. Building Chemistry Communities

  326. Learning from StackOverflow: Building Chemistry Communities

  327. Scientific Blogging - Ignore It and Be Ignored?

  328. Casual Saturdays: Correlation

  329. The First InChIKey Collision

  330. CouchDB for Chemistry

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

  332. Antisocial Journals

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

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

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

  336. Getting Real With Electronic Laboratory Notebooks -

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

  338. ACS To Suspend Print Publication of All Journals

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

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

  341. Casual Saturdays: Building Blocks

  342. Cheminformatics, Crowds, and Cha-Ching

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

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

  345. Casual Saturdays: Twittervision

  346. What's Up With Chempedia?

  347. Sixty-Four Free Chemistry Databases

  348. Casual Saturdays: What's Phase 2?

  349. Interconvert Database Formats in Rails with YamlDB

  350. Substructure Search Idoms: Hydrogen Means Block Substitution

  351. The Bikeshed Effect

  352. $299 ChemWriter Domain Licenses During March

  353. Broken Business Models and Bailouts

  354. Cheminformatics and Micropublication in Chemistry

  355. What the Heck is RDF?

  356. What the Heck is the Semantic Web?

  357. Zusammen: The Other Half of the Story

  358. Casual Saturdays: The Lazy Path to Enlightenment

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

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

  361. Casual Saturdays: Popular Belief

  362. Chemical Substructure Search in SQL

  363. Chemical Informatics Guys Don't Get It

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

  365. Web-Centric Science

  366. Scaling Up Scientific Conversation

  367. GitHub for Chemistry: Revision Controlled Datasets?

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

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

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

  371. Casual Saturdays: Bobby Tables

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

  373. Open Benchmarks for Cheminformatics: Working with Japex

  374. Merb on JRuby

  375. Exhaustive Ring Perception With MX

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

  377. The Electronic Laboratory Notebook Trap

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

  379. Exhaustive Ring Perception

  380. Reading and Writing SD Files With MX

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

  382. Mr. InChI - Tear Down This Wall

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

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

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

  386. Open Benchmarks for Cheminformatics

  387. Choose Java for Speed

  388. Reading SMILES with MX

  389. Five Questions About the InChI Resolver

  390. Open Source Cheminformatics in Python with MX

  391. Flexible Depth-First Search With MX

  392. Goodbye Subversion, Hello Git and GitHub

  393. Getting Started with MX

  394. Casual Saturdays: Complexity

  395. ChemPhoto Beta-2

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

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

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

  399. One of These Things is Not Like The Others

  400. Casual Saturdays: Business Plan

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

  402. Billions and Billions

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

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

  405. ChemPhoto Beta-1 Now Available

  406. Flying Coach

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

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

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

  410. Casual Saturdays: Shoulders of Giants

  411. PubChem WTF #1

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

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

  414. Name That Graph

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

  416. Recombining Compressed PubChem SD Files with Open Babel

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

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

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

  420. What Good is a Scientific Blog?

  421. Casual Saturdays: Blind Trust

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

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

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

  425. Stack Overflow - Technical Discussion Forums and Modern Chemistry

  426. Book Review - Practical Prototype and

  427. Casual Saturdays: Balkanization

  428. Your Favorite Chemical Spreadsheet

  429. Imaging Chemical Structures with ChemPhoto: WYSIWYG Drawing Settings

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

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

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

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

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

  435. JavaScript for Cheminformatics - Using the Prototype Framework

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

  437. Encapsulated PostScript for Cheminformatics

  438. Casual Saturdays: There is No Shelf

  439. Grand Challenges in Cheminformatics

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

  441. Casual Saturdays: Mundaneum

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

  443. Validating CAS Numbers

  444. Vector Markup Language for Cheminformatics

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

  446. JavaScript for Cheminformatics

  447. Casual Saturdays: Kinetic Sculpture

  448. 3D Molecule Viewer on the iPhone

  449. Extending InChI Stereochemistry

  450. Scientific Commons: Cleaning Up Science's Basement

  451. Casual Saturdays: How Important is Science Education?

  452. Open Babel 2.2.0

  453. Building Chempedia: Learning About Contributors

  454. ChemWriter 1.3.1

  455. GlaxoSmithKline Donates Cancer Genomics Dataset to Public Information Network

  456. 3D Molecular Visualization on the Web: OpenAstexViewer

  457. Screencast: Drawing Structures Quickly With ChemWriter

  458. Better Structure Drawing With ChemWriter 1.3.0

  459. Casual Saturdays: A Thousand Years of Darkness

  460. Extreme Data Visualization

  461. Chemistry, The Web, and Netflix

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

  463. Casual Saturdays: Google AppEngine

  464. The Other Vector Graphics Markup Language

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

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

  467. A Simple and Portable Ruby Interface to InChI

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

  469. Small Molecule 3D Coordinates From PubChem

  470. Building Chempedia: Social Networking Applied to Chemistry

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

  472. Building Chempedia - Resizable Structures With ChemWriter

  473. Casual Saturdays: Thinking Inside the Box

  474. Building Chempedia: The Human Element

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

  476. Building Chempedia - Start Simple, Then Iterate

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

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

  479. 1908 and All That: The Long Tail and Chemistry

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

  481. Cheminformatics Puzzler #2: Planar Chiral Paracyclophanes

  482. Just a Flesh Wound

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

  484. Solve Web Application Scaling Problems With Signed Applets

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

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

  487. Building a Technology Company the Old-Fashioned Way

  488. Is reCAPTCHA Trying to Tell Me Something?

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

  490. Yet Another Free Chemistry Database: Pherobase

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

  492. - Mashing Up PubChem and Wikipedia

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

  494. Casual Saturdays: Periodicity is Just a Theory

  495. ACS Loses $27 Million Case Against Leadscope

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

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

  498. Open Access: Think Globally, Act Locally

  499. NIH Hears Publisher Feedback on Open Access Mandate

  500. Cheminformatics Puzzler #1

  501. Startup School 2008 at Stanford

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

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

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

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

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

  507. How Would Your Cheminformatics Tool Do This?

  508. Casual Saturdays: APOD

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

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

  511. Swing Sightings: SciFinder Web Version

  512. Casual Saturdays: Steampunk

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

  514. Testing Automatic Chemical Structure Recognition with OSRA

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

  516. How Would Your Cheminformatics Tool Do This?

  517. Raiding Chemistry's Data Tombs

  518. Casual Saturdays: Nano

  519. Hacking JSpecView - Enhancing the User Interface

  520. Molecule of the Day: Carminic Acid

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

  522. Filthy Rich Clients

  523. Hacking JSpecView - Creating an HTML Test Harness

  524. Casual Saturdays: Pareidolia

  525. How Would Your Cheminformatics Tool Do This?

  526. Swing Sightings: LigandScout

  527. Hacking JSpecView - Getting Organized with Ant

  528. An Introduction to JSpecView

  529. The New Scientific Publishers

  530. Casual Saturdays: Verge

  531. How Would Your Cheminformatics Tool Do This?

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

  533. Swing Sightings: Chenomx NMR Suite

  534. Science Blogging Anthology Now in Print

  535. ChemWriter Now Available for Download

  536. Casual Saturdays: Nanosolar

  537. My Favorite Eclipse Shortcut - Quick Fix

  538. How Would Your Cheminformatics Tool Do This?

  539. Subscribe to Depth-First by Email

  540. The Fundamental Cheminformatics Toolset

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

  542. A New Beginning or More of the Same?

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

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

  545. How Would Your Cheminformatics Tool Do This?

  546. Casual Saturdays: Entrepreneurship

  547. Security and the Online Chemical Catalog

  548. Simple 3D Conformer Generation with Smi23D

  549. How Would Your Cheminformatics Tool Do This?

  550. Run Babel Anywhere Java Runs with JBabel

  551. Casual Saturdays: Daybreak

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

  553. How Would Your Cheminformatics Tool Do This?

  554. Signal to Noise and the Chemistry Blog

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

  556. Casual Saturdays: Perspective

  557. How Would Your Cheminformatics Tool Do This?

  558. How Would Your Cheminformatics Tool Do This?

  559. SMILES and Aromaticity: Broken?

  560. ChemWriter, Chemical Structures, and the Web

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

  562. Casual Saturdays: Hackintosh

  563. How Would Your Cheminformatics Tool Do This?

  564. Simple Installation of Rubidium

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

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

  567. Casual Saturdays: Cynical Dreamer

  568. Why Web Development is Hard

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

  570. Making the Case: OpenSMILES

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

  572. Parsing SD Files with Ruby and Rubidium

  573. Casual Saturdays: How Television Works

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

  575. How Would Your Cheminformatics Tool Do This?

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

  577. Cheminformatics for Ruby - Getting Started with Rubidium

  578. How Would Your Cheminformatics Tool Do This?

  579. Casual Saturdays: Wikipedia in 2001

  580. Eolas and jActivating - Working Around a Workaround

  581. How Would Your Cheminformatics Tool Do This?

  582. JInChI - Run InChI Anywhere Java Runs

  583. How Would Your Cheminformatics Tool Do This?

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

  585. Casual Saturdays: The Four Elements

  586. Building Rubidium - Creating a RubyForge Project Space

  587. Casual Saturdays: Vishnu

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

  589. How Would Your Cheminformatics Tool Do This?

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

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

  592. Casual Saturdays: Argument Clinic

  593. JRuby for Cheminformatics - Parsing IUPAC Nomenclature with OPSIN

  594. How Would Your Cheminformatics Tool Do This?

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

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

  597. JRuby for Cheminformatics - Parsing SMILES Simply

  598. Five Reasons to Start Using JRuby Now

  599. Casual Saturdays: Truthiness

  600. What Makes Wikipedia Tick?

  601. Ruby CDK for Newbies

  602. Designing the Obvious: Permalinks and Paradigms

  603. Can Your Cheminformatics Tool Do This?

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

  605. Casual Saturdays: Wwwwwipeout

  606. Designing the Obvious

  607. InChI for Newbies

  608. PubChem for Newbies

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

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

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

  612. Taming the Wild Things

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

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

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

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

  617. Casual Saturdays: On Conformity

  618. Name That Graph

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

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

  621. OwnTerms: Legal Templates for the Rest of Us

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

  623. Casual Saturdays: Pretty Cool, Huh?

  624. Science Meets YouTube: Embedded JoVE Videos

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

  626. Name That Graph Revealed - Oligarchy 2.0

  627. Modern Approaches to Data Visualization

  628. Fighting Spam on the Cheap with CAPTCHA - A Simple Ruby Library for

  629. Fighting Comment Spam on the Cheap with CAPTCHA

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

  631. Name That Graph

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

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

  634. ScienceHack: YouTube Meets Chemistry

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

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

  637. Five Ways to Use PubChem Right Now

  638. Googling for Molecules with InChIMatic and Firefly

  639. Java Interface to PubChem's Power User Gateway

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

  641. James Gosling Unplugged

  642. Ten Things That Surprised Me About Blogging

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

  644. Name That Graph

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

  646. The Best 55 Online Periodic Tables

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

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

  649. Conversations with James

  650. Editable and Searchable 2D Molecular Images

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

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

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

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

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

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

  657. Waldorf Salad

  658. Yet Another Free Chemistry Database: Heterocycles Web Edition

  659. PubChem is a Platform

  660. Manage Your Bibliography with Firefox and Zotero

  661. Starting, Quitting, and Finishing

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

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

  664. Hacking CiteULike - Metascripting with Ruby and Session

  665. Open Notebook Science Using InChIMatic

  666. Everything is Miscellaneous

  667. We Don't Need No Stinkin' Copyright

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

  669. Buggotea: The Problem with Abundance

  670. Can Your Cheminformatics Tool Do This?

  671. Hacking PubChem - Learning to Speak PUG

  672. Hacking PubChem - Power User Gateway

  673. Open Access in Organic Chemistry

  674. RESTful Cheminformatics

  675. Just Say 'No' to Pentavalent Carbon

  676. Flex, Rich Internet Applications, and Cheminformatics

  677. Name That Graph

  678. Simple CAS Number Lookup with PubChem

  679. My InChI Runneth Over

  680. Interactive Ruby Open Babel

  681. Scientific Publication and the Seven Deadly Sins

  682. Hashing InChIs

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

  684. Update: InChI Canonicalization Algorithm

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

  686. Golden Rules for Open Source

  687. Strings and Things

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

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

  690. Self-Referential

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

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

  693. Roll Your Own Chemical Database With Free Components

  694. Structure Diagram Generation

  695. Painless Installation of Ruby Open Babel

  696. Can Your Cheminformatics Tool Do This?

  697. Creating Canonical SMILES with Ruby Open Babel

  698. The Aesthetics of Chemical Structure Diagrams

  699. Rethinking the Command Line for Chemistry

  700. Source Code, Science, and Advertising

  701. Why I Still Don't Use Connotea

  702. SciLink: Science Meets Facebook

  703. Customize InChI Output with Rino

  704. Software, Science, and Startups

  705. Do You Use the Command Line?

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

  707. From IUPAC Name to Molecular Formula with Ruby CDK

  708. Web 2.0 and Chemistry

  709. Yet Another Free Chemistry Database: FooDB

  710. Why the Web Isn't Ready for Chemistry

  711. Bountiful Quantities of Useless Features

  712. Bryan Vickery on What's Broken in Cheminformatics

  713. Googling for Molecules: New and Improved InChIMatic

  714. InChI Spam

  715. Making the Case - Flux-2

  716. The Power of Simple

  717. Octet Fundamentals - Immutable Molecules

  718. Google for Molecules with InChIMatic

  719. Twist and Shout

  720. Woz on Design and Constraints

  721. What's Broken in Cheminformatics?

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

  723. Octet Fundamentals: A Documented System of Atomic Masses

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

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

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

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

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

  729. Thirty-Two Free Chemistry Databases

  730. Making the Case: Topological Maximum Cross Correlation

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

  732. Making the Case: Personal Chemistry Client

  733. Collective Intelligence and the Dumbness of Crowds

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

  735. The Scientific Debate: Digg Meets Science?

  736. ChemRefer: Free Direct Access to the Primary Literature

  737. Decoding InChIs: An Introduction to Ninja

  738. FlexMol and Axial Chirality: N-Arylacrylanilides

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

  740. The Axial Chirality Problem

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

  742. Copyright 2.0 and Open Science

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

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

  745. Dispelling Open Source Confusion: An Introduction to Licenses

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

  747. The (Chemical Information) World is Flat

  748. Scaffolding

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

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

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

  752. Anatomy of a Cheminformatics Web Application: InChIMatic

  753. Making the Case: Similarity by Compression

  754. The Problem with Ferrocene

  755. Hacking Molbank: Creating a Graphical Table of Contents

  756. BioRails

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

  758. Anatomy of a Cheminformatics Web Application: Ajaxifying Depict

  759. Hacking Molbank: Downloading a Complete Chemistry Journal

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

  761. We Have Met the Enemy and He Is Us

  762. The Open Access Ecosystem

  763. Anatomy of a Cheminformatics Web Application: Beautifying Depict

  764. Scripting Molecular Fingerprints with Ruby CDK

  765. Build a Rails Cheminformatics Application in Thirty Minutes

  766. Unchaining Chemistry from the Desktop

  767. Visualizing Cheminformatics Algorithms

  768. Electric Cars and Open Access

  769. Diversity-Oriented Chemical Informatics

  770. Eleven Free Cheminformatics Scripting Environments

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

  772. Name That Graph

  773. Look Ma, No Applets!

  774. Debabelization

  775. Twelve Free Chemistry Databases

  776. Stone Soup

  777. From SMILES to InChI with OBRuby

  778. Stone Knives and Bear Skins

  779. OBRuby: A Ruby Interface to Open Babel

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

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

  782. Scripting Java with Ruby: Yet Another Java Bridge

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

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

  785. Molecular Style Sheets: Combining SVG and CSS

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

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

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

  789. Compiling C to Java Bytecode

  790. Decoding IUPAC Names With OPSIN

  791. Making the Case

  792. Running Ruby Java Bridge on Windows

  793. Software That Just Works

  794. Hacking PubChem: Direct Access with FTP

  795. Hacking PubChem: Free Speech or Free Beer?

  796. Looking at InChIs

  797. CDK, the Ruby Way: RCDK-0.2.0

  798. Hacking PubChem: Entrez Programming Utilities

  799. Mashups for Fun and Profit

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

  801. Hacking PubChem: Query by SMILES

  802. Point and Shoot Chemical Informatics Software

  803. Decoding InChIs with Rino

  804. Toward an Open, Worldwide Chemical Information Network

  805. Taking a SWIG of InChI

  806. CDK, the Ruby Way

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

  808. Visualizing IUPAC Names with ChemNomParse

  809. Chemical Nomenclature Translation

  810. Generating and Serving 2-D Molecular SVGs

  811. Chemical Reviews on Wikipedia

  812. Rendering Molecules with SVG on the Web

  813. The Automatic Encoding of Chemical Structures

  814. Hacking NMRShiftDB

  815. Peculiarities of Chemical Information

  816. Humanizing Line Notations

  817. Hacking PubChem with Ruby

  818. Drawing 2-D Structures with Structure-CDK

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

  820. Scripting Java Libraries with Ruby Java Bridge

  821. Computational Perception and Recognition of Digitized Molecular Structures

  822. Scripting CDK with JRuby

  823. Readily Available, Without Infringements or Restrictions

  824. Scripting Octet with JRuby

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

  826. Opportunities for Alternative Suppliers of Secondary Chemical Information

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

  828. History of Abstracting at Chemical Abstracts Service

  829. 107 Years of Line-Formula Notations (1861-1968)

  830. Ruby and InChI: The Rino Library

  831. Reading Behavior of Chemists

  832. ChemRuby First Look

  833. Changes

  834. InChI Canonicalization Algorithm