charnley rmsd issues - Githubissues

charnley / rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

BSD 2-Clause "Simplified" License

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issues

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Calculating hungarian RMSD without alignment

#107 jgarcianafria closed 3 months ago
3
RMSD 95 Implementation

#106 WhenMelancholy opened 6 months ago
1
Strange RMSD values

#105 livaschar opened 7 months ago
5
Change 'print' by 'return' in main

#104 iribirii closed 8 months ago
0
errors,Structures not same size

#103 oyileo opened 8 months ago
2
How to use it

#102 oyileo closed 8 months ago
2
fix typo

#101 kamurani closed 9 months ago
0
RMSD result using --reorder much higher than expected

#100 cassguff closed 12 months ago
5
How to get full transformation in a script?

#99 Jellby closed 1 year ago
1
Why these two pdbs can not calculate RMSD?

#98 Qmi3 opened 1 year ago
4
Willing to add the rmsd value to title line?

#97 rafaelpap opened 1 year ago
0
Fixing issue 95

#96 charnley closed 1 year ago
0
rmsd package requires typing_extensions but missing from setup.py

#95 epeisach closed 1 year ago
1
Fixed issue 93

#94 charnley closed 1 year ago
0
reordering while preparing for output

#93 avocadit closed 1 year ago
4
error: Structures not same size

#92 mns-csharp closed 1 year ago
4
Incorrect values for proteins

#91 KormiSK closed 2 years ago
5
Added testing to --print output (#78)

#90 charnley closed 2 years ago
0
Added HETATM keyword for PDB reader

#89 charnley closed 2 years ago
0
error: Structures not same size

#88 raji-pixel closed 2 years ago
3
--reorder-method qml --reorder-method none currently not available

#87 nbehrnd closed 1 year ago
4
Adding mypy types

#81 charnley closed 2 years ago
0
Print contains reflection consistency (issue-78)

#80 charnley closed 2 years ago
0
saving rotated coordinate?

#79 vaibhavadixit closed 3 years ago
2
printed structure does not obey --use-reflections

#78 Jellby closed 2 years ago
3
Output rotation matrix

#77 Jellby closed 3 years ago
3
be aware of reflection operation

#76 SingletC closed 3 years ago
3
add research notice to readme

#75 yochannah closed 3 years ago
0
Pre-specify residuals?

#74 proteneer closed 1 year ago
4
msg = f"error: Parsing atomtype for the following line:" f" \n{line}"

#73 brielletilson closed 3 years ago
10
How to align both position and orientation?

#71 marekyggdrasil closed 3 years ago
5
error: Structures not same size

#70 senjoro closed 3 years ago
2
How to calculate rotation matrix using rmsd?

#69 Z-Jeff closed 3 years ago
3
Benjs suggested updates

#68 benjfitz closed 1 year ago
2
Development merge

#67 charnley closed 3 years ago
0
Bug fix, capitalization of elements in .xyz files

#66 nbehrnd closed 3 years ago
1
Issue with capitalization of elements >1 letter

#65 andersx closed 3 years ago
3
add mass-weight to RMSD calculations

#64 rsysadmin-com opened 4 years ago
0
reading .xyz files doesn't work when they contain scientific notation

#63 puckvg closed 4 years ago
2
Implemented principal axis alignment before reorder.

#62 hmcezar closed 4 years ago
2
Reorder with Hungarian and distance gives larger RMSD

#61 hmcezar closed 3 years ago
6
support of *.xyz.gz and *.pdb.gz

#60 dubinnyi closed 5 years ago
0
Modify W instead of V

#59 Koushikphy closed 5 years ago
1
Babel issue, pull request

#58 nbehrnd closed 5 years ago
2
pdb coordinate reader: error: Parsing coordinates for the following line

#57 tccyl opened 5 years ago
8
.pdb coordinate reader can be improved

#56 nabraham47 opened 5 years ago
2
cite

#55 SherlockQiu closed 5 years ago
0
attempt exporting both *.xyz and (reflection based) RMSD

#54 nbehrnd closed 5 years ago
3
Enhancement of Kabsch-based routines to work with weighted data

#53 CharlieLaughton closed 4 years ago
5
feature suggest: output of *.xyz .AND. RMSD

#52 nbehrnd closed 5 years ago
2