I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.
Category: Macinchem Blog
The blog for the website
39,000 previously proprietary high-throughput experimentation (HTE) reactions include alkylations, carbonylations, hydrogenations, amide couplings, and cross-coupling reactions catalysed by Pd, Rh, Ni and Cu have been
The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate
The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular
This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to
I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter
I’m sure many people have used ChEMBL at some point or other and it is great to see a 15 year celebration. it is also
The latest (6th) Cache challenge has been released. The target is SETDB1 Participants are asked to find molecules occupying one or multiple subcavities of the
UCSF ChimeraX version 1.8 has been released, and can be downloaded here. https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – show worm depictions of attribute values (B-factor, conservation,
Another molecule viewer, MolX viewer from Genophore is an intuitive biomolecule and small molecule viewer. https://genophore.com/app/protein_structures/standalone_molx/ The standalone viewer is pretty fully featured, but there