Closed speleo3 closed 4 years ago
For the record: This doesn't touch the SCons build system, it simply runs pdb2pqr from the source directory.
Wow -- thank you very much for doing this!
On Sat, Jul 28, 2018 at 12:02 AM Thomas Holder notifications@github.com wrote:
For the record: This doesn't touch the SCons build system, it simply runs pdb2pqr from the source directory.
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Are you missing changes to pdb2pqr.py.in ? That is, you might have modified pdb2pqr.py in your copy and not made the change to pdb2pqr.py.in for the fact that has_key has been removed.
You are right @cowsandmilk. I didn't notice because I'm not using the SCons build system.
@sobolevnrm do you have plans to merge this? Or should we use a fork like https://github.com/tonigi/apbs-pdb2pqr/tree/htmd-fixups/ instead?
Yes, we are planning to merge this. We are very short-staffed right now. Please do not fork the code.
Thank you,
Nathan
On Fri, Apr 3, 2020 at 5:07 AM Thomas Holder notifications@github.com wrote:
@sobolevnrm https://github.com/sobolevnrm do you have plans to merge this? Or should we use a fork like https://github.com/tonigi/apbs-pdb2pqr/tree/htmd-fixups/ instead?
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Tested with Python 2.7, 3.6, 3.7 by running pdb2pqr with various parameters (including
--apbs-input
and--with-ph
).Based on @tonigi's first commit from PR #440, but excludes his additional changes like propka3.1 support (could be easily added in a separate PR).
This PR only covers pdb2pqr so far. I can send a separate PR for pdb2pka once this is merged.