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Get symmetry-corrected LRMSD for small molecules #25

Merged
merged 32 commits into from
May 17, 2024
Merged

Get symmetry-corrected LRMSD for small molecules #25

merged 32 commits into from
May 17, 2024

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clami66
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@clami66 clami66 commented Apr 19, 2024 •
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To do:

  • Add hetatm support in mmCIF parsing
  • Variable bond length to build graphs
  • Fix mapping flags
  • Handle multiple small molecules with identical names
  • Printing results
  • Make it more friendly to use as library
  • Add test

@clami66
add gitignore
d6d9328
@clami66
ignore more
a661d32
@clami66
Merge branch 'master' of https://github.com/bjornwallner/DockQ
281df7e
@clami66
Merge branch 'master' of https://github.com/bjornwallner/DockQ
ce27d0e
@clami66
making it possible to build wheels for pypi
96e0d7e
@clami66
Merge branch 'master' of https://github.com/bjornwallner/DockQ into l…
1dc0a38 
…igand
@clami66
draft of small molecule rmsd
f9b519d
@clami66
extra dependencies
5d4490c
@clami66
multichain mapping with small molecules
465140c
@clami66
move sequence and het determination to parsers
e97a581
@clami66
fix test
7dc4247
@clami66
move chain assignment to parsers
dd8eb7c
@clami66
bugfix
75e4a19
@clami66
lazy loading
a465233
@clami66
remove unused tests
05a00be
@clami66
variable bond length based on element types
ebd0451
@clami66
bugfix single atom molecule graphs
2f3e844
@clami66
better printing
4fa7285
@clami66
update flags in README
93a20f4
@clami66
small molecule test
9707f8f
@clami66
fix readme example
44b2f74
@clami66
skip coverage test for now
4f15d27
@clami66
more informative title
ac37693
@clami66
ignore new headers in test
5d09aac
@clami66 clami66 marked this pull request as ready for review May 17, 2024 07:59
@clami66 clami66 merged commit ef0ab82 into master May 17, 2024
2 checks passed
@clami66 clami66 deleted the ligand branch August 8, 2024 14:54
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@clami66