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

	#!/bin/csh
	# Molget: cshell script to get coordinates from chemical name using Babel and Cactus
	# usage: ./molget methane
	# (remember to "chmod 755 molget)
	#
	set molecule = $argv[1]
	curl https://cactus.nci.nih.gov/chemical/structure/$molecule/smiles -o $molecule.smi
	babel -ismi $molecule.smi -oxyz $molecule.xyz --gen3D

view raw molget hosted with ❤ by GitHub

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.

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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