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sbliven
sbliven commented May 8, 2017

What's the intended meaning of PDBHeader.getDescription? It is populated in mmCIF with the _struct_keywords.pdbx_keywords field, the same as getClassification() (e.g. lyase, oxidase, etc). It seems to be unused in PDB files. It's also modified in a couple places for partial structures, e.g. "subset of 1ABC".

mewall
mewall commented Apr 22, 2020

It looks like the documentation for mdtraj.rmsf() at http://mdtraj.org/1.9.3/api/generated/mdtraj.rmsf.html describes the mdtraj.rmsd() method instead.

I just tested both methods. It looks like rmsd() computes the RMSD of each frame over all selected atoms, with respect to a reference. This is what the docs say.

On the other hand, it looks like rmsf() computes the RMSF of each selected atom

StevenCHowell
StevenCHowell commented May 5, 2017

I just started using biopandas and it seems nice. Toward promoting discussion related to its design, I have a general question regarding the column names, particularly for df['ATOM']. Note that I work with simulations of molecular structures so I care most about the df['ATOM'] field.

Coming from using VMD for several years, I noticed many differences to access the PDB fields. I have not

alyeffy
alyeffy commented Apr 6, 2018

Currently, learning about the features of bioSyntax and what they translate to involves looking through the manual on our site. If we could package this together with the installation, I think users would be a lot more willing to learn it, especially if we could create custom help text within the editor. e.g. with vim we could possibly [incorporate the manual into the

rna-tools
mmagnus
mmagnus commented Jan 4, 2018
[mm] rna-search-with-a-new-alphabet$ python test.py
Traceback (most recent call last):
  File "test.py", line 3, in <module>
    a = RNAalignment('RF01074.txt')
  File "/home/magnus/work-src/rna-pdb-tools/rna_pdb_tools/utils/rna_alignment/rna_alignment.py", line 408, in __init__
    self.copy_ss_cons_to_all()
  File "/home/magnus/work-src/rna-pdb-tools/rna_pdb_tools/utils/rna_alig
jgreener64
jgreener64 commented Oct 29, 2018

This issue is a roadmap for Molly.jl development. Feel free to discuss things here or submit a PR. Bear in mind that significant refactoring will probably occur as the package develops.

Low hanging fruit

Want to get involved? These issues might be the place to start:

  • Speedups to the code. Both on the level of individual functions and the overall algorithm. [Getting there]
  • Look over

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