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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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New PDB2PQR release #335

Closed sobolevnrm closed 1 year ago

sobolevnrm commented 1 year ago

Hi, sorry to revive this but could we have a new release of pdb2pqr in conda-forge https://anaconda.org/conda-forge/pdb2pqr with the patches which were merged during 2022? It would help us to avoid using our patch-fix package in https://anaconda.org/acellera/pdb2pqr and use your official one.

Originally posted by @stefdoerr in https://github.com/Electrostatics/pdb2pqr/issues/292#issuecomment-1408286717

sobolevnrm commented 1 year ago
sobolevnrm commented 1 year ago
sobolevnrm commented 1 year ago

@stefdoerr please see release 3.6.0.

stefdoerr commented 1 year ago

Hi, just wanted to ask if there is a plan to also release to conda-forge?

stefdoerr commented 1 year ago

I made a PR here: https://github.com/conda-forge/pdb2pqr-feedstock/pull/13

sobolevnrm commented 1 year ago

Thank you, @stefdoerr !

stefdoerr commented 1 year ago

@sobolevnrm do we need to wait for the second reviewer for the PR to be merged? I'm not sure on how conda-forge works.

sobolevnrm commented 1 year ago

I don't think we need to wait; thank you.

stefdoerr commented 1 year ago

It can only be merged by owners of the repo though and I am not one. Sorry, it was not clear in my message.

sobolevnrm commented 1 year ago

This has been merged.

stefdoerr commented 1 year ago

I mean the conda-forge PR https://github.com/conda-forge/pdb2pqr-feedstock/pull/13 As far as I can see conda-forge is still at 3.4 version. https://anaconda.org/conda-forge/pdb2pqr

sobolevnrm commented 1 year ago

Sorry; I've merged that one, too. I'm still a big PIP fan and need to spend more time to learn conda. Thank you for your help.