Cheminformatics on Josie's Log

Cheminformatics on Josie's Log https://josiehong.github.io/blog/tags/cheminformatics/ Recent content in Cheminformatics on Josie's Log Hugo en-us Sun, 23 Mar 2025 00:00:00 +0000 From 1D to 3D: Calculating Glycan Structures with the GAFF Force Field from IUPAC Name https://josiehong.github.io/blog/posts/2025-03-23-glycan-1d-to-3d/ Sun, 23 Mar 2025 00:00:00 +0000 https://josiehong.github.io/blog/posts/2025-03-23-glycan-1d-to-3d/ Installing Open Babel and GlyLES, then converting glycan IUPAC names into 3D structures using the General Amber Force Field (GAFF).