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This page summarizes the projects mentioned and recommended in the original post on /r/comp_chem
drug-discovery quantum-chemistry Deep Learning Biology materials-science

InfluxDB - Power Real-Time Data Analytics at Scale
Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.
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  • deepchem

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

    • You can see a number of splitter implementations from the DeepChem package here. The code is quite elaborate but for your case it may not need to be. Still, if you can use their package for splitting that would be easiest.

  • InfluxDB

    Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

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NOTE: The number of mentions on this list indicates mentions on common posts plus user suggested alternatives. Hence, a higher number means a more popular project.

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Related posts

  • Deepchem – Democratizing Deep-Learning for Drug Discovery

    1 project | news.ycombinator.com | 19 Jul 2022

  • Deepchem dataset load_tox21()

    1 project | /r/CompDrugNerds | 30 Jan 2022

  • How do I transition into bioinformatics from a senior software engineer (14 years of experience)?

    1 project | /r/bioinformatics | 23 May 2021

  • Researchers Open-Source ‘TorchDrug’: A PyTorch-Based Machine Learning Platform Designed For Drug Discovery

    1 project | /r/ArtificialInteligence | 27 Oct 2021

  • TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

    1 project | /r/chemistry | 12 Aug 2021