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Purr: A SMILES Toolkit for Rust

2021-03-03T17:00:00Z

Pulling back the covers on a new way to work with SMILES.

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Fast Hydrogen Counting in SMILES

2021-02-10T19:30:00Z

What gets removed must be added back. The question is how?

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Benchmarking Iteration from a Rust Trait

2021-01-26T19:00:00Z

Quantitating the relative performance of slices and boxed Iterators in graphs.

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Matched Molecular Pairs

2021-01-13T22:00:00Z

Stepping outside the black box to answer the question of what to test next.

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SMILES Formal Grammar Revisited

2020-12-22T18:00:00Z

Encapsulating the full OpenSMILES syntax using a set of streamlined production rules.

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Abstract Syntax Trees for SMILES

2020-12-14T21:00:00Z

Designing a suite of power tools for SMILES manipulation in Rust.

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A Workbench for Machine Learning in Chemistry

2020-10-26T16:00:00Z

Kick the tires on a short, hackable aqueous solubility predictor built from a DeepChem graph convolutional network.

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SMILES Reading Performance: RDKit vs ChemCore

2020-10-19T15:00:00Z

Rust and C++/Python cheminformatics toolkits face off on a core task.

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Start Seeing Valence and Core Electrons

2020-10-12T18:00:00Z

Inexpensive molecular validation through simple integer arithmetic.

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Running a SMILES Validation Benchmark

Updated 2020-10-05T21:30:00Z

Cleaner cheminformatics datasets begin with standards.

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Edmonds' Blossom Algorithm Part 1: Cast of Characters

2020-09-28T13:00:00Z

Understanding a classic algorithm in graph theory that remains relevant today.

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Interactive Rust in a REPL and Jupyter Notebook with EVCXR

2020-09-21T14:00:00Z

Explore Rust and its libraries with immediate feedback.

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Getting Started with DeepChem

2020-09-14T14:00:00Z

Build a workbench for exploring machine learning primitives in chemistry.

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Saying No to Browser UI Frameworks

2020-09-07T19:00:00Z

Why the winning move in the JavaScript UI framework game may be not to play.

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A Smallest Set of Smallest Rings

2020-08-31T14:00:00Z

Understanding a useful but limited tool for chemical structure analysis.

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SMILES Validation in the Browser

2020-08-24T17:00:00Z

A Project using Rust and WebAssembly.

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Getting Started with RDKit and Jupyter

2020-08-17T17:00:00Z

Quickly set up an environment for cheminformatics and machine learning experimentation.

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Python Extensions in Pure Rust with PyO3

2020-08-10T17:00:00Z

Avoid a lot of manual labor when creating Python wrappers.

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Wrapping Rust Types as Python Classes

2020-08-03T19:00:00Z

A step-by-step guide to rolling your own pythonic Rust wrappers.

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A Guide to Molecular Standardization

2020-07-27T19:00:00Z

Toward practical rules for improved data quality in cheminformatics.

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Reading Large SDfiles in Rust

2020-07-22T19:00:00Z

Learn the basics of Rust file I/O and Iterators while solving a common cheminformatics problem.

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The SDfile Format

Updated 2020-07-22T19:00:00Z

A close look at the ubiquitous cheminformatics data exchange format.

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Rust and WebAssembly from Scratch: Hello World with Strings

2020-07-07T04:00:00Z

Bare bones approach to two-way string passing - without wasm-bindgen.

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Compiling Rust to WebAssembly: A Simple Example

2020-06-29T17:00:00Z

A short, no-frills guide from blank project to running code.

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Returning Rust Iterators

2020-06-22T17:00:00Z

Some simple tricks go a long way when dealing with iterators as return values.

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