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Tag: jupyter

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Hints and Tutorials Jupyter Notebook Other Tips

Structure-based searching SQLite database

12 April 202312 April 2023 chris

The previous couple of pages described creating a SQLite database using the Terminal https://macinchem.co.uk/2023/04/12/using-sqlite-for-exact-search/ and then running exact searches from a Jupyter notebook, python script or ChemDraw

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Download multiple PDB files using a Jupyter notebook

1 April 20232 April 2023 chris

The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists

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Data Analysis Tools Reviews Software Reviews

Open Source Python Data Science Libraries

17 February 202313 April 2023 chris

When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence

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Hints and Tutorials Jupyter Notebook

Jupyter Notebook for docking either locally or using Colab

17 February 202317 February 2023 chris

Here are two variations of a Jupyter Notebook to help with docking experiments. The first version runs locally and requires the user to install RDKit,

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Avatar RSC BMCS @rsc_bmcs ·
27 Nov

Announcing our 6th and final speaker for RSC-BMCS Hot Topics 2023!

@disney_lab from @UFScripps, speaking on 'Design of Bioactive Small Molecules Targeting RNA'.

Register in the next 2 DAYS to watch this talk live👉 https://www.eventsforce.net/hg3/260/register

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Avatar RSC BMCS @rsc_bmcs ·
24 Nov

Announcing our 5th speaker for RSC-BMCS Hot Topics 2023!

@rabiatkhan from @serna_bio, speaking on 'Opportunities and challenges in small molecules targeting RNA - do we need a new tool kit?'

Click here to register before 29th of November👉https://www.eventsforce.net/hg3/frontend/reg/thome.csp?pageID=101159&eventID=260

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Avatar Chris Swain @macinchem ·
23 Nov

Mnova 15.0 released https://macinchem.org/2023/11/23/mnova-15-0-released/

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Avatar RSC BMCS @rsc_bmcs ·
22 Nov

Announcing our third speaker for RSC-BMCS Hot Topics: Targeting RNA 2023!

@OlallaLab from Philipps-University Marburg, speaking on 'Controlling gene expression with light: photoswitches for mRNA splicing'

There's still time to register! Click here👉https://www.eventsforce.net/hg3/frontend/reg/thome.csp?pageID=101159&eventID=260&CSPCHD=0020010000000KmPxQsnQm8aqAgGAyxBW1tzhFKqx4EbNP39Mg

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