Workshop on Open-Source Tools for Chemistry
Just a couple of notes for software installs prior to the event for those attending the free online Workshop on Open-Source Tools for Chemistry 9-13 November 2020.
Monday 13-30 to 15-30 Cheminformatics and Data Analysis using DataWarrior (Isabelle Giraud)
DataWarrior can be downloaded from here http://www.openmolecules.org/datawarrior/download.html
The training files can all be downloaded from here
Monday 16 - 00 to 18-00 Molecular visualisation using Pymol (Garrett Morris)
Software to 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/
PyMOL via MacPorts:
% sudo port install tcl -corefoundation
% sudo port install tk -quartz
% sudo port install pymol
PyMOL from GitHub:
Tuesday 11 to 13-00 Chemistry in the cloud: leveraging Google Colab for quantum chemistry (Jan Jensen)
Participants should download Chrome and have a Google account
Participants should make sure they can access this page: https://bit.ly/37fIYbp.
Some basic degree of Python proficiency is required for the course
It would be great if participants could fill out this survey https://forms.gle/pjwsnJTb4X6QpiHK9 early enough to help me design the course
Wednesday 13-30 to 15-30 Accessing biological and chemical data in ChEMBL (Anna Gaulton)
Thursday 16-00 to 18-00 Fragment based screening, XChem at Diamond (Rachel Skyner)
Requires Chrome web browser, if there is time Rachel would like to give an introduction to the new Python API, we can go through the installation at the workshop but you must have Anaconda installed.
Friday 11-00 to 13-00 An introduction to KNIME workflows (Greg Landrum)
Knime can be downloaded here https://www.knime.com/downloads
Registration This event will be free to attend but registration is required.
More details and registration can be found here https://www.rsc.org/events/detail/43180/workshop-on-open-source-tools-for-chemistry.
Last Updated 28 October 2020