Monthly Archives: March 2021

C++ python bindings in 5 minutes

You don’t even need to use CMake!

Most of the time, we can use libraries like numpy (which is largely written in C) to speed up our calculations, which works when we are dealing with matrices or vectors – but sometimes loops are unavoidable. In those instances, it would be nice if we could use a compiled language such as C++ to remove the bottleneck.

This can be achieved extremely easily using pybind11, which enables us to export C++ functions and classes as importable python objects. We can do all of this very easily, without using CMake, using pybind11’s Pybind11Extension class, along with a modified setup.py. Pybind11 can be compiled from source or installed using:

pip install pybind11
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Slippery slopes and slippery flats

In this episode of my decade-long quest to correct popular British misconceptions, I wish to turn to one of my most geeky obsessions: trains. In particular, I would like to address a particularly British obsession, which many take as a signal of the lapse of British know-how from its mid-Empire industrial-revolution heights.

This is, of course, ‘leaves on the line‘. Why – demand the British public – must timetables run five to ten minutes slower when there are more leaves on the ground? Why do no other modern countries suffer from these ills? And why does the railway take no action over this commuting scourge?

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IWD 2021 and the Gender Pay Gap

Throughout the pandemic, the statistics on division of childcare and home-schooling responsibilities have been shocking: mothers are taking on 150% more homeschooling than fathers (1), while 71% of working mothers’ furlough applications were rejected (2).  A third of working mothers reported having lost  some or all work due to a lack of childcare during the pandemic, with this figure rising to 44% for  BAME mothers. On top of this, 90% of the UK’s 2 million single parents are women (3). These unequal divisions are threatening to undo decades of progress towards gender equality.

In April 2019, the pay gap between men and women in the UK was 17.3% (4), and at the current rate of gender pay gap reduction, the gap will not be closed until 2052 (5).  The causes of this gap continue to be unequal caring responsibilities,  more women in low-paid work and (illegal) discrimination. BAME women are also subject to the ethnicity pay gap.  While this varies regionally and by ethnicity, in London in 2018 the overall figure was 23% (6).

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Better understanding of correlation

Although correlation is often used as the linear relationship between two sets of points, I will in the following text use it more broadly to mean any relationship between two sets of points.

You have tasked yourself with finding the correlation between the different features in your dataset. Your purpose could be to remove highly correlated features or just improve your understanding of your data. Nonetheless, calculating and using the Pearson Correlation Coefficient (PCC) or the Spearman’s rank Correlation Coefficient (SCC) to get an overview of the correlations might be the first thing that comes to your mind.

Unfortunately, both of these are limited to linear (PCC) or monotonic (SCC) relationships. In datasets with many and complex features, many of them will be highly correlated, just not linearly (or monotonic). Instead these correlations can be non-linear which, as seen in the third row in the below figure, does not get detected with PCC.

Figure: PCC of different sets of x and y points. https://en.wikipedia.org/wiki/Correlation_and_dependence
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ORDER!: Returning bond order information to your docked poses

John Bercow Order Remix - YouTube

Common docking software, such as AutoDock Vina or AutoDock 4, require the ligand and receptor files to be converted into the PDBQT format. Once a correct pose has been identified, the pose will be produced also as a .pdbqt file.

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Commercialising your research: Where to start?

If you look at some of the biggest technology companies in the world, from Google and Facebook to hardware companies like Dell or even biotech unicorns like Oxford’s own Oxford Nanopore, all of them started on university campuses. If you are a researcher interested in finding out how to make the first steps to commercialise your research here is a quick guide:

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Peer Review: reviewing as an early career researcher

Peer review is an important component of academic research and publishing, but it can feel like an opaque process, especially for those not directly involved. I am very fortunate to have been able to participate in the peer review of multiple papers, despite being very early in my career, through support from my supervisors and a mentoring program run by Sense about Science with Nature Communications. Here are some of the things I have learned.

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The Coronavirus Antibody Database: 10 months on, 10x the data!

Back in May 2020, we released the Coronavirus Antibody Database (‘CoV-AbDab’) to capture molecular information on existing coronavirus-binding antibodies, and to track what we anticipated would be a boon of data on antibodies able to bind SARS-CoV-2. At the time, we had found around 300 relevant antibody sequences and a handful of solved crystal structures, most of which were characterised shortly after the SARS-CoV epidemic of 2003. We had no idea just how many SARS-CoV-2 binding antibody sequences would come to be released into the public domain…

10 months later (2nd March 2021), we now have tracked 2,673 coronavirus-binding antibodies, ~95% with full Fv sequence information and ~5% with solved structures. These datapoints originate from 100s of independent studies reported in either the academic literature or patent filings.

The entire contents CoV-AbDab database as of 2nd March 2021.
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