Closed mj-harvey closed 7 years ago
the problem is with proteinPrepare. Toni is making lots of changes. @tonigi, I updated htmd-pdb2pqr and it's still giving the same error as it's giving to Matt
In [5]: pm = proteinPrepare(m)
---------------------------------------------------------------------------
ValueError Traceback (most recent call last)
<ipython-input-5-c6f13288c56a> in <module>()
----> 1 pm = proteinPrepare(m)
/home/joao/miniconda3/lib/python3.5/site-packages/htmd/builder/preparation.py in proteinPrepare(mol_in, pH, verbose, returnDetails, hydrophobicThickness, holdSelection)
266 ph_calc_method="propka31",
267 ph_calc_options=propka_opts,
--> 268 holdList=hlist)
269 tmpin.close()
270
ValueError: too many values to unpack (expected 4)
Any example that appears on the web page must also be a travis test so, at the very least!, we have warning to keep them up to date. This is with a release, not the HEAD, so it shouldn't happen. Right now HTMD's going to fail any new user at the first hurdle. Accordingly, I¡m marking this as high.
Update htmd to 1.5.5. It works there.
Ok, seems conda had lost my channels settings, so it was lying when it claimed it had the latest release.
Nevertheless, it should not have been possible to make 1.5.4 release. The CI should have caught this.
1.5.4 is not compatible with the latest htmd-pdb2pqr
It is an unfortunate version dependency, sorry, but I needed to change the internal API for the "repreparation" (change protonation) function.
Il 14 dic 2016 6:54 PM, "João M. Damas" notifications@github.com ha scritto:
Closed #207 https://github.com/Acellera/htmd/issues/207.
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