A previous post described Getting Ligand ID for multiple PDB files, using the PDBe API (https://www.ebi.ac.uk/pdbe/pdbe-services). The result is a csv file containing the ligand
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
The Protein Data Bank (https://www.rcsb.org) is an invaluable repository of 3D biomolecular structures. As of writing the database contains 214,791 structures (X-ray, Cryo-EM and NMR)
The Protein Data Bank (https://www.rcsb.org) is an invaluable repository of 3D biomolecular structures. As of writing the database contains 214,791 structures (X-ray, Cryo-EM and NMR)
I know a few folks have been using this, good to see this publication DOI. Chemprop implements the D-MPNN architecture and offers simple, easy, and
Scikit-Mol originated during an RDKit hackathon and has gradually evolved into a tool that I looks extremely useful. Scikit-Mol is related to Scikit-learn and molecules,
If you need to display molecules and associated data in a grid then Jeremy Monat’s MolsMatrixToGridImage is exactly what you need. To underline just how
Just stumbled across this blog on cheminformatics, machine learning (ML) and data science projects in drug discovery. Lots of useful code! Data in Life https://jhylin.github.io/Data_in_life_blog/
A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research
I’ve started adding a selection of useful applescripts, code can be copied from page or script downloaded. https://macinchem.org/category/applescript/ Applescript Description Print Clipboard This AppleScript prints
This simple script allows you to copy a chemical name to the clipboard and then use the Chemical Identifier Resolver service to get the corresponding