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Category chemoinformatics

Similr: blazingly fast chemical similarity searches

Today, Datablend announces Similr to be available for beta sign-up. Similr allows scientist (both from academics and enterprise) to quickly search for compounds that exhibit a particular chemical structure. It employs a wide range of fingerprinting algorithms, which combined, allow to identify matching compounds in millisecond time. Similr’s functionalities are available through a flexible and

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Redis and Lua: a NoSQL power-horse

Recently, I’ve started implementing a number of Redis-based solutions for a Datablend customer. Redis is frequently referred to as the Swiss Army Knife of NoSQL databases and rightfully deserves that title. At its core, it is an in-memory key-value datastore. Values that are assigned to keys can be ‘structured’ through the use of strings, hashes,

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The joy of algorithms and NoSQL revisited: the MongoDB Aggregation Framework

[information] Part 1 of this article describes the use of MongoDB to implement the computation of molecular similarities. Part 2 discusses the refactoring of this solution by making use of MongoDB’s build-in map-reduce functionality to improve overall performance. Part 3 finally, illustrates the use of the new MongoDB Aggregation Framework, which boosts performance beyond the

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The joy of algorithms and NoSQL: a MongoDB example (part 2)

[information] Part 1 of this article describes the use of MongoDB to implement the computation of molecular similarities. Part 2 discusses the refactoring of this solution by making use of MongoDB’s build-in map-reduce functionality to improve overall performance. [/information] In part 1 of this article, I described the use of MongoDB to solve a specific

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The joy of algorithms and NoSQL: a MongoDB example (part 1)

[information] Part 1 of this article describes the use of MongoDB to implement the computation of molecular similarities. Part 2 discusses the refactoring of this solution by making use of MongoDB’s build-in map-reduce functionality to improve overall performance. [/information] In one of my previous blog posts, I debated the superficial idea that you should own

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