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Greg Landrum
Works at KNIME.com AG
Attended Cornell University
Lives in Basel, Switzerland
374 followers|199,333 views
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Greg Landrum

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A great-looking option for doing easy parallel/distributed computation in python
A few years ago I blogged about using an early version of Blaze to do some interesting data manipulations. Since then I've been paying attention to the progress of the various pieces of the Blaze ecosystem and experimenting with them. I have some really int...
A few years ago I blogged about using an early version of Blaze to do some interesting data manipulations. Since then I've been paying attention to the progress of the various pieces of the Blaze ecosystem and experimenting w...
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Greg Landrum

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A question: RDKit performance on Windows
This one is a request for advice/expertise on performance tuning/compiler flag tweaking on Windows. The short story is that when the RDKit is built using Visual Studio on Windows it ends up being substantially slower than when it's built with g++ and run us...
This one is a request for advice/expertise on performance tuning/compiler flag tweaking on Windows. The short story is that when the RDKit is built using Visual Studio on Windows it ends up being substantially slower than whe...
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Greg Landrum

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New RDKit blog post
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Greg Landrum

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Tuning substructure queries II
Quite a while ago I did a blog post describing a method to exert more control over the way substructure queries match. The approach described in that post was integrated into the RDKit for the 2015.09 release; since then it's been expanded a bit. This post ...
Quite a while ago I did a blog post describing a method to exert more control over the way substructure queries match. The approach described in that post was integrated into the RDKit for the 2015.09 release; since then it's...
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Greg Landrum

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This is great: I can sit on the balcony and enjoy a good G&T and still follow the progress of the Switzerland game via the cheers coming from the cafe next door
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+Amadeus J please send rdkit-related questions to either the rdkit-discuss mailing list (you will need to subscribe here: https://lists.sourceforge.net/lists/listinfo/rdkit-discuss) or use the rdkit github issue tracker (https://github.com/rdkit/rdkit/issues).
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Greg Landrum

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Avoiding unnecessary work and constructing molecules more quickly
I have previously talked/posted about ways to construct RDKit molecules more quickly. This post revisits that topic. By default the RDKit does a lot of work when constructing a molecule. The idea here is to set things up so that we only have to do that work...
I have previously talked/posted about ways to construct RDKit molecules more quickly. This post revisits that topic. By default the RDKit does a lot of work when constructing a molecule. The idea here is to set things up so t...
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Greg Landrum

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From earlier: not much in the way of clouds, but the Pilatus was making one.
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Greg Landrum

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Tuning substructure queries II
Quite a while ago I did a blog post describing a method to exert more control over the way substructure queries match. The approach described in that post was integrated into the RDKit for the 2015.09 release; since then it's been expanded a bit. This post ...
Quite a while ago I did a blog post describing a method to exert more control over the way substructure queries match. The approach described in that post was integrated into the RDKit for the 2015.09 release; since then it's...
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Greg Landrum

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Using ipywidgets and py3Dmol to browse conformations in jupyter
Disclaimer:  This is unfortunately one where you need a backend server to do have a live widget, so I'm using standard blogger and screenshots. I've been looking at a lot of conformational manifolds lately. I used to do this with the RDKit's PyMol integrati...
Disclaimer: This is unfortunately one where you need a backend server to do have a live widget, so I'm using standard blogger and screenshots. I've been looking at a lot of conformational manifolds lately. I used to do this w...
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Greg Landrum

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Trying out py3DMol
I first saw 3DMol.js from Dave Koes' group at the ACS meeting in San Diego. It looked great, but I haven't had time to get back to it. This morning Dave Tweeted about Jupyter integration for 3DMol.js and I just had to try it. This is the small experiment to...
I first saw 3DMol.js from Dave Koes' group at the ACS meeting in San Diego. It looked great, but I haven't had time to get back to it. This morning Dave Tweeted about Jupyter integration for 3DMol.js and I just had to try it...
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Greg Landrum

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Common Chemical Words 1
I got a copy of Thing Explainer a while ago and I think it's pure genius (not that surprising from Randall Munroe). With my thinking infected by reading the book, the other day I wondered what the ten hundred most common "chemical words" are. After a bit of...
I got a copy of Thing Explainer a while ago and I think it's pure genius (not that surprising from Randall Munroe). With my thinking infected by reading the book, the other day I wondered what the ten hundred most common "che...
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Tagline
Cheminformatician, developer, hiker, climber, cook
Education
  • Cornell University
    Chemistry, 1997
  • Carnegie Mellon University
    Chemistry/CS, 1992
Basic Information
Gender
Male
Work
Employment
  • KNIME.com AG
    VP for Life Sciences, present
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Map of the places this user has livedMap of the places this user has livedMap of the places this user has lived
Currently
Basel, Switzerland
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