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Using the Typestate Pattern with Rust Traits

2023-02-28T15:30:00Z

Improving code quality by moving bugs from run time to compile time.

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Conjugated Cycle Selection

2023-02-08T15:30:00Z

Overcoming the limitations of two-atom bonding with with a little help from graph theory.

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Exhaustive Cycle Enumeration in Rust

2023-01-26T15:30:00Z

Generating the set of all cycles for undirected graphs.

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Extending the V3000 Molfile Format with User-Specified Collections

2023-01-11T15:00:00Z

A practical look at a unique feature.

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Rethinking Tautomer Representation

2022-12-21T22:20:00Z

A unified approach to dealing with tautomers and electron delocalization.

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Naive Balsa Canonicalization

2022-12-07T15:00:00Z

A ground-up approach to unique molecular naming.

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Balsa Reference Implementation

2022-11-23T15:00:00Z

Pairing theory with practice for better molecular serialization.

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Direct Molecular Translation

2022-11-16T15:00:00Z

Weighing two approaches to a perennial problem.

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Reading CTfiles with CTcore

2022-11-09T22:00:00Z

Precision tools for processing CTfile member formats such as molfile and SDfile.

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CTfile Character Encoding

2022-10-26T18:50:00Z

Math, science, history - unraveling the mystery at the base layer of cheminformatics.

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Dealing with Delocalization

2022-09-21T18:50:00Z

Building a practical approach to electron delocalization, tautomerism, and more.

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Beyond Stereochemical Templates

2022-08-24T22:00:00Z

Developing a general approach to configurational and conformational representation.

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Toward a Standard InChI Formal Grammar

2022-08-10T15:00:00Z

Building a base layer for third-party InchI readers and writers.

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Element-to-Atom Mapping in InChI

2022-07-27T17:00:00Z

Toward lossless encoding and decoding for new applications.

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Trey: A Toolkit for V3000 Molfiles and RGfiles

2022-07-13T21:40:00Z

Building a suite of power tools for CTfile manipulation.

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Introducing Balsa

2022-06-29T21:40:00Z

Improving data quality in chemistry by constraining SMILES.

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18 SMILES Problems as Seen through Twitter Polls

2022-06-15T16:30:00Z

Understanding the problem is the first step toward solving it.

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ProtoSMILES

2022-06-01T20:00:00Z

Searching for the common ancestor of all SMILES dialects.

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A Dedicated Library for Reading and Writing V3000 CTfiles

2022-05-23T17:30:00Z

Fleshing out a minimalist, modular approach to molecular serialization.

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TUCAN Canonicalization Revisited

2022-05-04T17:30:00Z

A revised first-principles approach to canonicalization of a new molecular identifier.

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TUCAN Canonicalization

Updated 2022-05-04T17:30:00Z

Conceptualizing the selection of a canonical string with TUCAN.

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Molecular Identification with TUCAN

Updated 2022-04-13T17:00:00Z

A new approach to an old and vexing problem.

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An Introduction to DataWarrior

2022-03-23T18:00:00Z

Building a simple data set to learn the core principles behind a powerful application.

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Python Extensions in Pure Rust with Rust-CPython

2022-03-09T18:00:00Z

Mixing Python and Rust with a low-level API.

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Big Reaction Data

2022-02-23T18:00:00Z

Ways to bring a comprehensive, open collection of reaction data closer to reality.

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  • Richard L. Apodaca
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