Blog

blog

2024-11-21 — Combining Kd's: demo using kinetic modeling in scipy
2024-11-18 — Boltz-1 on Modal
2024-09-04 — ESP contours: a re-creation
2024-08-12 — Local flask server for espaloma charge
2024-03-10 — HTML SAR tables with pandas
2024-03-10 — SASA in numpy
2024-02-14 — HBA/HBD viewer in RDKit
2024-01-24 — In-browser dockviz
2024-01-03 — HBonds in rdkit and numpy
2023-11-24 — Py3Dmol snippet
2023-09-25 — Plotting RDKit mols
2023-08-11 — Creating an RSS feed from HTML in python
2023-04-05 — Rendering molecules with Fresnel
2023-02-20 — Find similar PDB ligands with RDKitJS
2023-01-13 — Storing mols in parquet files
2022-10-11 — Visualizing crystal contacts
2022-03-29 — Bayesian IC50 fits
2022-02-16 — Plotting RDKit mols with altair
2022-01-10 — Tree trunk molecules
2021-12-06 — Remaking forces in OpenMM
2021-12-02 — Meshing spherical harmonics
2021-10-12 — Preparing protein PDBs for docking
2021-03-15 — Calculating solvent-excluded surface meshes
2021-02-14 — Aligning along principal moments of inertia
2021-02-11 — Using quaternions for molecule rotation
2021-01-07 — Template blog post