Summary Two resources for free computing at UW-Madison offered by the Center for High Throughput Computing (CHTC): – BadgerCompute: badgercompute.wisc.edu/ for Jupyter-based interactive notebooks in R, Python, or Julia computer programming languages. – High Throughput Computing for large compute projects. Free account by filling-in a request account form. Free computing @ UW There was a …
Summary Workshop Series available on Campus on R and Python. (For more details see further below.) – UW Libraries – Steenbock Library Workshops – UW Data Science Hub / Software Carpentry – Social Science Computing Cooperative (SSCC) Steenbock Library Workshops See details on announcement page: Learn how to use Python and/or R programming languages for …
Summary Workshop Series available on Campus on R and Python. (For more details see further below.) – Biochem – Social Science Computing Cooperative (SSCC) – UW Libraries – SSteenbock Library Workshops – Computational Biology, Ecology, & Evolution (ComBEE) Study Groups R and Python at Biochem R and Python “Clubs” were established in late 2022. The …
Summary We run a script to compute the distance between 2 atoms in a series of PDB files with identical molecules in different conformations and save the distance results into a plain text file. No GUI PyMOL In previous posts I explained how we can use PyMOL as a command-line tool from a Terminal when …
Summary The new Numpy 2.0 is not compatible with many other packages, as I discovered after many lost hours. The final Docker images can be downloaded from alleleanalyzer. NumPy in a Docker I was interested to implement a process involving Python packages from a paper published in 2019: “AlleleAnalyzer: a tool for personalized and allele-specific …
Summary Compute biological assembly from coordinates with a python script. Symmetry X-ray crystallography solved the mathematical problem to provide 3D (cartesian) coordinates but the resulting “asymmetric unit cell” does not necessarily represent the biological structure. The Protein Data Bank (PDB) now provides options to download the biological entity, which can contain a lesser number than …
Summary Combine software and scripts on Docker and local macOS computer (Intel amd64 or arm64 Silicon Chip M series) to follow successfully the Rosetta tutorial Ligand Docking with a G-Protein Coupled Receptor. This method will allow to access the native OS speed while fulfilling all preparatory and exploratory steps that fail or are too complex …
Summary Pose is a Python library for building and manipulating protein molecular structures. Builds with L- and D- amino acids or a mixture; can open existing PDB structures. Computes many molecular properties. Pose Library Pose is a Python library for building and manipulating protein molecular structures. From an amino acid sequence the user can create …
Summary Workshop Series available on Campus on R and Python: – Biochem – Social Science Computing Cooperative (SSCC) – UW Libraries – SSteenbock Library Workshops – Computational Biology, Ecology, & Evolution (ComBEE) Study Groups R and Python at Biochem R and Python “Clubs” were established in late 2022. The Python Club is currently closed …
Summary Alignment Course is an online curriculum that provides materials in a useful order to learn fundamentals. The Governance Course offers similar material at the beginning, but then moves towards governance (regulations etc.). Within the first “SESSION” both offer a video insight titled: How ChatGPT Works Technically. Wisconsin AI Safety Initiative Founded in Spring 2023, the …