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Bumps [requests](https://github.com/psf/requests) from 2.24.0 to 2.31.0. Release notes Sourced from requests's releases. v2.31.0 2.31.0 (2023-05-22) Security Versions of Requests between v2.3.0 and v2.30.0 are vulnerable to potential forwarding of Proxy-Authorization...

dependabot[bot]

Bumps [numpy](https://github.com/numpy/numpy) from 1.19.1 to 1.22.0. Release notes Sourced from numpy's releases. v1.22.0 NumPy 1.22.0 Release Notes NumPy 1.22.0 is a big release featuring the work of 153 contributors spread...

dependabot[bot]

Some issues with the pipelines

2

While wrapping some of the python pipelines for Galaxy we discovered some of the following issues: * Two of the scripts (`show_feats.py` and `constrained_conf_gen.py`) don't have `main()` functions defined; this...

simonbray

Build-time tags for pipelines images and service descriptors

1

In OpenShift (and Docker), if an existing pipelines image has been deployed re-running the _poster_ image adds the modified or new service descriptors but the underlying image is not necessarily...

alanbchristie

1. incorporate active site generation and avoid need to upload zip file (inputs would be receptor mol2 file, reference ligand as molfile and ligands to be docked as SDF) 2....

tdudgeon

We need to support multiple pipeline implementation images. At the moment we have an implementation image (`latest`) and a poster image (`latest`). We need to support versioning of the pipelines...

alanbchristie

The runner does not set the container CMD any more. Instead it populates the container with an `execute` script (in the **squonk work directory**) and expects the container to run...

alanbchristie

This task relates to demonstrating a build using buildah in a Jenkins pipeline

alanbchristie

Adjustments for DMPK pipelines based on initial feedback

alanbchristie

MCS deprecation in constrained_conf_gen.py

1

src/python/pipelines/rdkit/constrained_conf_gen.py:21: DeprecationWarning: The rdkit.Chem.MCS module is deprecated; please use rdkit.Chem.rdFMCS instead.

tdudgeon