An Introduction to the ChemDraw CDXML Format
Filling in some blanks for one of the most important standards in chemistry. (Source: Depth-First)
Source: Depth-First - April 7, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Running InChI Anywhere with WebAssembly
A solution to an immediate problem, and a peek into a possible future for computational chemistry and cheminformatics. (Source: Depth-First)
Source: Depth-First - March 25, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Parsing InChI: It's Complicated
SMILES and InChI may look like two solutions to the same problem, but looks can be deceiving. (Source: Depth-First)
Source: Depth-First - March 10, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Purr: A SMILES Toolkit for Rust
Pulling back the covers on a new way to work with SMILES. (Source: Depth-First)
Source: Depth-First - March 3, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Fast Hydrogen Counting in SMILES
What gets removed must be added back. The question is how? (Source: Depth-First)
Source: Depth-First - February 10, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Benchmarking Iteration from a Rust Trait
Quantitating the relative performance of slices and boxed Iterators in graphs. (Source: Depth-First)
Source: Depth-First - January 26, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Matched Molecular Pairs
Stepping outside the black box to answer the question of what to test next. (Source: Depth-First)
Source: Depth-First - January 13, 2021 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
SMILES Formal Grammar Revisited
Encapsulating the full OpenSMILES syntax using a set of streamlined production rules. (Source: Depth-First)
Source: Depth-First - December 22, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
Abstract Syntax Trees for SMILES
Designing a suite of power tools for SMILES manipulation in Rust. (Source: Depth-First)
Source: Depth-First - December 14, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
A Workbench for Machine Learning in Chemistry
Kick the tires on a short, hackable aqueous solubility predictor built from a DeepChem graph convolutional network. (Source: Depth-First)
Source: Depth-First - October 26, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs
