Commits · bf424e2f4453bce7b9173653836ab75389dcbe5b · open / pdbfixer · GitLab

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