SMILES Reading Performance: RDKit vs ChemCore
Rust and C++/Python cheminformatics toolkits face off on a core task. (Source: Depth-First)
Source: Depth-First - October 19, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Start Seeing Valence and Core Electrons
Inexpensive molecular validation through simple integer arithmetic. (Source: Depth-First)
Source: Depth-First - October 12, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Running a SMILES Validation Benchmark
Cleaner cheminformatics datasets begin with standards. (Source: Depth-First)
Source: Depth-First - October 4, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Edmonds' Blossom Algorithm Part 1: Cast of Characters
Understanding a classic algorithm in graph theory that remains relevant today. (Source: Depth-First)
Source: Depth-First - September 27, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Interactive Rust in a REPL and Jupyter Notebook with EVCXR
Explore Rust and its libraries with immediate feedback. (Source: Depth-First)
Source: Depth-First - September 20, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Getting Started with DeepChem
Build a workbench for exploring machine learning primitives in chemistry. (Source: Depth-First)
Source: Depth-First - September 13, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Saying No to Browser UI Frameworks
Why the winning move in the JavaScript UI framework game may be not to play. (Source: Depth-First)
Source: Depth-First - September 6, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
A Smallest Set of Smallest Rings
Understanding a useful but limited tool for chemical structure analysis. (Source: Depth-First)
Source: Depth-First - August 30, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
SMILES Validation in the Browser
A Project using Rust and WebAssembly. (Source: Depth-First)
Source: Depth-First - August 23, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Getting Started with RDKit and Jupyter
Quickly set up an environment for cheminformatics and machine learning experimentation. (Source: Depth-First)
Source: Depth-First - August 16, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Python Extensions in Pure Rust with PyO3
Avoid a lot of manual labor when creating Python wrappers. (Source: Depth-First)
Source: Depth-First - August 9, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Wrapping Rust Types as Python Classes
A step-by-step guide to rolling your own pythonic Rust wrappers. (Source: Depth-First)
Source: Depth-First - August 2, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
A Guide to Molecular Standardization
Toward practical rules for improved data quality in cheminformatics. (Source: Depth-First)
Source: Depth-First - July 26, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Reading Large SDfiles in Rust
Learn the basics of Rust file I/O and Iterators while solving a common cheminformatics problem. (Source: Depth-First)
Source: Depth-First - July 19, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
The SDfile Format
A close look at the ubiquitous cheminformatics data exchange format. (Source: Depth-First)
Source: Depth-First - July 12, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
