Tuesday, 27 February 2018

Calling all students: Google Summer of Code and CSA Trust Grant both happening now!

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Deadlines are fast approaching for the following: Open Chemistry Google Summer of Code: If you're a student and interested in hacking...
Saturday, 3 February 2018

Using those other processors

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This year, I've decided it's time to make more use of those other processors that my PC has. At some point, it gets embarrassing to ...
Tuesday, 23 January 2018

Which came first, the atom or the bond?

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Let's suppose you need to iterate over the neighbours of an atom, and you want to know both the corresponding bond order and the atomic ...
3 comments:
Thursday, 18 January 2018

Implementing the Sayle tautomer hash with Open Babel

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One of the consequences of last year's overhaul of handling of kekulization, aromaticity and implicit hydrogens is the ability to easily...
9 comments:
Sunday, 17 December 2017

Faster toolkit, faster! Part II

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A while ago I described some work I was doing to improve the overall speed of the Open Babel toolkit. Here I want to focus on a particular ...
1 comment:

Open Babel in a snap II

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This is a quick update on a previous post , where I mentioned that I had made Open Babel available as a snap. That snap is the released vers...
Thursday, 2 November 2017

Announcing more closures

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It is a good idea to avoid extending an existing format. If additional information needs to be stored, many formats provide a means to store...