Commits · 2e3bc651d130dd2008eff097489bb552eb49c650 · open / pdbfixer · GitLab

04 Oct, 2013 1 commit
- Created User Manual · 2e3bc651
  Peter Eastman committed Oct 04, 2013
  
  2e3bc651 Browse Files
03 Oct, 2013 3 commits
- Display a warning message when Javascript is disabled · 9bb7859d
  Peter Eastman committed Oct 03, 2013
  
  9bb7859d Browse Files
- Created a more full featured command line interface · bf424e2f
  Peter Eastman committed Oct 03, 2013
  
  bf424e2f Browse Files
- Added docstrings · 1ad6a459
  Peter Eastman committed Oct 03, 2013
  
  1ad6a459 Browse Files
21 Sep, 2013 1 commit
- Added option to add a water box · edd39ec2
  Peter Eastman committed Sep 20, 2013
  
  edd39ec2 Browse Files
20 Sep, 2013 1 commit
- Show 'processing' message while doing computations · 907e7708
  Peter Eastman committed Sep 20, 2013
  
  907e7708 Browse Files
18 Sep, 2013 2 commits
- Improved handling of nonstandard nucleotides · 830d6c7f
  Peter Eastman committed Sep 18, 2013
  
  830d6c7f Browse Files
- Added option to download files directly from RCSB · 8d902d07
  Peter Eastman committed Sep 17, 2013
  
  8d902d07 Browse Files
17 Sep, 2013 2 commits
- Bug fixes · 72f2ac89
  Peter Eastman committed Sep 17, 2013
  
  72f2ac89 Browse Files
- Use MODRES records to identify modified residues · d60306af
  Peter Eastman committed Sep 17, 2013
  
  d60306af Browse Files
14 Sep, 2013 1 commit
- Minor improvements to correctly handle more PDB files · a22bf8e7
  Peter Eastman committed Sep 13, 2013
  
  a22bf8e7 Browse Files
12 Sep, 2013 3 commits
- Merge branch 'master' of https://github.com/peastman/pdbfixer · a078b0ee
  Peter Eastman committed Sep 12, 2013
  
  a078b0ee Browse Files
- Added option to delete heterogens · 5e418ca9
  Peter Eastman committed Sep 12, 2013
  
  5e418ca9 Browse Files
- Fixed problems processing nucleic acids · 7f82266b
  Peter Eastman committed Sep 11, 2013
  
  7f82266b Browse Files
10 Sep, 2013 3 commits
- Fixed bug that would sometimes try to add an OXT to a non-protein residue · ce378635
  Peter Eastman committed Sep 10, 2013
  
  ce378635 Browse Files
- Made energy minimization more robust · fde3a027
  Peter Eastman committed Sep 10, 2013
  
  fde3a027 Browse Files
- Bug fix · dfccef55
  Peter Eastman committed Sep 10, 2013
  
  dfccef55 Browse Files
09 Sep, 2013 4 commits
- Apply substitutions to added residues · 2abbcf49
  Peter Eastman committed Sep 09, 2013
  
  2abbcf49 Browse Files
- Fixed bug that sometimes caused exclusions to be added twice · aac559c1
  Peter Eastman committed Sep 09, 2013
  
  aac559c1 Browse Files
- Run some dynamics to improve the minimized structure · d35c4723
  Peter Eastman committed Sep 09, 2013
  
  d35c4723 Browse Files
- Added templates for DNA, RNA, and terminal groups · 7b96df79
  Peter Eastman committed Sep 09, 2013
  
  7b96df79 Browse Files
07 Sep, 2013 1 commit
- Displayed residue numbers match the ones in the PDB file. User can select what… · a991e13e
```
Displayed residue numbers match the ones in the PDB file.  User can select what amino acid to convert nonstandard ones to
```
  Peter Eastman committed Sep 06, 2013
  a991e13e Browse Files
06 Sep, 2013 2 commits
- Further UI improvements · d1c0f578
  Peter Eastman committed Sep 06, 2013
  
  d1c0f578 Browse Files
- Improvements to the user interface · 3515f0da
  Peter Eastman committed Sep 06, 2013
  
  3515f0da Browse Files
05 Sep, 2013 3 commits
- Added option to add hydrogens · 8f391650
  Peter Eastman committed Sep 05, 2013
  
  8f391650 Browse Files
- Added UI for adding missing residues. Added option to delete chains. · 24e12c12
  Peter Eastman committed Sep 05, 2013
  
  24e12c12 Browse Files
- Preliminary support for adding missing residues · 892470c1
  Peter Eastman committed Sep 05, 2013
  
  892470c1 Browse Files
04 Sep, 2013 3 commits
- Fixed bugs when processing files that contain hydrogens · f8d71ec9
  Peter Eastman committed Sep 04, 2013
  
  f8d71ec9 Browse Files
- Bug fix · 9fee6f8c
  Peter Eastman committed Sep 04, 2013
  
  9fee6f8c Browse Files
- The user can choose non-standard residues to leave unchanged · 57944c81
  Peter Eastman committed Sep 03, 2013
  
  57944c81 Browse Files
03 Sep, 2013 1 commit
- Lots of enhancements and bug fixes. Very early beginnings of a UI. · 7730f38d
  Peter Eastman committed Sep 03, 2013
  
  7730f38d Browse Files
31 Aug, 2013 1 commit
- Restructured PDBFixer to be an externally callable class · af019e18
  Peter Eastman committed Aug 30, 2013
  
  af019e18 Browse Files
30 Aug, 2013 2 commits
- Non-standard residues are transformed to their standard versions · 23667642
  Peter Eastman committed Aug 30, 2013
  
  23667642 Browse Files
- Can add missing heavy atoms while preserving all existing atoms · cde53ba9
  Peter Eastman committed Aug 30, 2013
  
  cde53ba9 Browse Files
29 Aug, 2013 2 commits
- Initial checkin · 41c9f421
  Peter Eastman committed Aug 29, 2013
  
  41c9f421 Browse Files
- Initial commit · 31c1df98
  peastman committed Aug 29, 2013
  
  31c1df98 Browse Files