Open Chemical Sciences Workshops
The RSC CICAG Open Chemical Sciences meeting was a great success with attendees from around the world able to attend this online event. You can read more about the meeting on the CICAG website http://www.rsccicag.org/previous%20meetings.htm.
One component of the meeting was a series of workshops highlighting key Open-Source software applications for chemists. These sessions were recorded and are now available on the CICAG YouTube channel.
DataWarrior workshop by Isabelle Giraud DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence. Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. This workshop is an introductory tutorial, DataWarrior can be downloaded here http://www.openmolecules.org/datawarrior/download.html.
PyMOL workshop by Garrett Morris PyMOL is a comprehensive software package for rendering and animating 3D structures, in particular biomolecules. Website https://pymol.org/2/ You can install PyMOL via Conda: Conda: https://www.anaconda.com/distribution/ or Miniconda: https://docs.conda.io/en/latest/miniconda.html https://anaconda.org/psi4/pymol or https://omicx.cc/2019/05/26/install-pymol-windows/ or PyMOL from GitHub: https://github.com/schrodinger/pymol-open-source
UsingGoogleCoLab workshop by Jan Jensen Colaboratory, or "Colab" for short, allows you to write and execute Python in your browser, with Zero configuration required.
- Initial notebook: https://colab.research.google.com/drive/1t2ED9woH_cTOhCiiUZZzrTIUUfwsSds5?usp=sharing
- Final notebook: https://colab.research.google.com/drive/1rJOE6RNTCjByMqR-L3B7tZtwML3nIQVf?usp=sharing
ChEMBL workshop by Anna Gaulton ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.. This workshop is an introductory tutorial. Website https://www.ebi.ac.uk/chembl/
Fragalysis workshop by Rachel Skyner Fragalysis (fragment analysis) is a web-based platform for fragment-based drug discovery https://fragalysis.diamond.ac.uk/viewer/react/landing/). It’s initial use case is focussed around the fragment screening experiment at Diamond.. This workshop is an introductory tutorial.
Knime workshop by Greg Landrum KNIME Analytics Platform is the open source software for creating data science. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone. This workshop is an introductory tutorial. Knime can be downloaded here https://www.knime.com/downloads. Data used in tutorial are here