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)
Tag: cheminformatics
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)
mmpdb 3.0, released May 2023, merged three development tracks: – create and query 1-cut med chem transformations as described in Awale et al., The Playbooks
As some may know the Chemical Information and Computer Applications Group (CICAG) produce a twice a year newsletter. The latest version is now available online.
Pistachio is a reaction dataset and interface providing loading, querying, and analytics of chemical reactions. The reaction data has been obtained from an ELN export,
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,
Cambridge Open Engage is the collaborative platform to upload, share and advance early and open research and a recent post caught my eye. Molecular set
Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,
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