A simple script to get molecular coordinates from a chemical name using Open Babel

Here is a simple cshell script to get coordinates from a chemical name using Open Babel.

Acknowledgements (Jimmy's "friends" please read carefully): I learned about curl from Jimmy who didn't contribute to the code in any way (and hates cshell anyway).

This work is licensed under a Creative Commons Attribution 4.0

Computational Chemistry Highlights: March issue

The March issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors Steven Bachrach and and Jan Jensen:

From Wires to Cables: Attempted Synthesis of 1,3,5-Trifluorenylcyclohexane as a Platform for Molecular Cables

Development of a True Transition State Force Field from Quantum Mechanical Calculations

Accurate and Reliable Prediction of Relative  Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Cinchona Alkaloid-Catalyzed Asymmetric Conjugate Additions: The Bifunctional Brønsted Acid–Hydrogen Bonding Model

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This work is licensed under a Creative Commons Attribution 4.0