Macs in Chemistry

Insanely Great Science

Jupyter notebook to access IBM RXN AI-assisted retrosynthesis

 

A python wrapper for the IBM RXN api has been released, available on GitHub https://github.com/rxn4chemistry/rxn4chemistry

To install

pip install rxn4chemistry

You will need to register and get an api key from here https://rxn.res.ibm.com/rxn/user/profile.

This demo shows how to use for retrosynthesis ideas.

ibmrxn_notebook

The page also includes links to download the notebook.

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Jupyter notebook to access IBM RXN API

 

A python wrapper for the IBM RXN api has been released, available on GitHub https://github.com/rxn4chemistry/rxn4chemistry

To install

pip install rxn4chemistry

You will need to register and get an api key from here https://rxn.res.ibm.com/rxn/user/profile.

Simple demo using Jupyter Notebook

IBMRXNdemo

This is going to be very useful.

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The updated APIs of IBM RXN for Chemistry are now available.

 

IBM RXN is a free web service for predicting chemical reactions.

Whether it’s daily research activity or experiments for fun, IBM RXN can help you predicting chemical reaction outcomes or designing retrosynthesis in just seconds

  • We provide a state-of-the-art trained artificial intelligence (AI) model that can be used in your daily research activities irrespective of the purpose
  • Use the prediction mode to open a project and invite collaborators to collectively plan complex synthesis.
  • Use the challenge mode to test your Organic Chemistry knowledge and prepare for class exams Design your retrosynthesis either using the automatic or the interactive mode. In the interactive mode, IBM RXN for Chemistry – just like an assistant – recommends disconnections and you choose.

For testing the synthesizability of a molecule or for digitizing recipes, use the RXN APIs whenever you need an AI-driven organic chemistry assistant in your code.

The full documentation is here.

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Mnova 14.1.2 has been released

 

A minor update to Mnova has been released.

Mnova is a multivendor software suite designed for combined NMR, LC/GC/MS and Electronic & Vibrational Spectroscopic techniques. The new version Mnova 14 is a major release incorporating many new features in most plugins. We have integrated three new products Mnova ElViS, BioHOS and StereoFitter

The full release notes are here

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Getting the structures for drug names in publications

 

A number of times recently I've come across interesting publications regarding molecules that might be of interest for treating COVID-19.

An example being and this review by The Centre for Evidence-Based Medicine provides an excellent summary of the trials that are taking place. Unfortunately, it does not include the structures of the drugs named.

You can use molSeeker to get an individual molecule but what if you want to get a list of molecules?

Fortunately, you can use iBabel to get all the structures from PubChem.

Here is a 2 minute video showing how it is done.

You can download iBabel here.

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