Author Archives: martin

About martin

almost on holidays

The long and winding road to a published paper (and lovely crystal structures)

Dedicated to Professor Allan White 1938 – 2016   This years theme #ChemTogether is all about our chemistry community.  I’ve chosen this year to talk about our recent paper and how it came to be, and the people involved. This paper … Continue reading

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ChemDraw 17: Faster editing, new features, still works with Word

Hands on with ChemDraw 17 Continue reading

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Pymol 1.8.x now fetches mmCIF files by default and shows missing residues in Sequence View

Long time Pymol users will be familiar with the fetch command by which it retrieved the selected file from the Protein Data Bank (PDB). Up until version 1.8, Pymol fetched the PDB version of the file by default over the … Continue reading

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When in Pymol, don’t call your model “model”

Sometimes it pays to read the blurb that loads in a textport when software loads. Folks, there is an inherent problems when viewing your Swissmodel results in Pymol. Like many people I usually look away from the screen when I boot a … Continue reading

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Major upgrade to WebCSD – The small molecule crystal structure database

[Update 16th June: Added Note about Pymol 1.8.4] The new version of WebCSD has arrived and with it, a few new important features, such as improved substructure searching, and advanced text searching. The Cambridge Crystallographic Data Centre (CCDC) houses the … Continue reading

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New initiative: The Molecular Sciences Software Institute (MolSSI), based at Virginia Tech. via @ACSPublications

“A new computational chemistry software institute, the first of its kind funded by the National Science Foundation, aims to bring software development in the field up to speed with rapid advances in computer hardware. The Molecular Sciences Software Institute (MolSSI), based at … Continue reading

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ChemDraw, Chem3D dropped from iOS App store

☹️ I missed this one back in January, but I could sense it was coming. CambridgeSoft have dropped the iOS apps ChemDraw, Chem3D, and CDSL from the App Store. (admittedly I hadn’t heard of the last one at all). Together with … Continue reading

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