project-gemmi gemmi issues

project-gemmi / gemmi

macromolecular crystallography library and utilities

https://project-gemmi.github.io/

Mozilla Public License 2.0

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issues

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Interpolating many points in Python

#323 jrobsontull opened 17 hours ago
0
Gemmi setup MapReorderOnly never sets AxisOrder for a grid

#322 gabriellareggiano opened 2 days ago
1
-f <file> seems not to work as I expect

#321 KayDiederichs closed 1 week ago
2
Shared library is unversioned

#320 badshah400 closed 3 weeks ago
4
Add Custom Boolean Check for Model Objects

#319 Dialpuri closed 4 weeks ago
1
Segfault when iterating over multiple structures

#317 jackdent opened 1 month ago
4
Float comparison fails `static_assert(weights[static_cast<int>(El::D)] == 2.0141, "Hmm")` on some architectures

#316 merkys closed 1 month ago
7
Creating a structure from list of residues and their coordinates

#315 marinegor closed 1 month ago
2
[Question] bulk reading mmcif coordinates into a numpy array

#314 marinegor closed 1 month ago
2
[Bug Report] read_pdb mishandle the columns of extreme wild pdb files

#313 minhuanli closed 1 month ago
5
Gemmi read_ccp4_map fails to correctly set the correct spacing from a .MAP file

#312 jrobsontull closed 1 month ago
2
Advice to deal with AF3's broken CIF files

#311 milot-mirdita closed 1 month ago
1
pdb/cif entity subchain comparisons

#309 rimmartin closed 1 month ago
1
Bug in `get_all_unit_cell_sites()`

#308 fxcoudert closed 2 months ago
5
crash with set_extent

#307 JoshRackers closed 2 months ago
4
[FEATURE REQUEST] Add Python typing for `Vec3.__iter__`

#306 rjdirisio closed 2 months ago
2
Give the `Assembly` class a nicer string representation

#305 kalekundert closed 3 months ago
1
Adding additional properties to the Structure object present in the cif atom_site table

#304 danny305 closed 1 month ago
1
TER's effecting aligning

#303 rimmartin closed 3 months ago
4
sequence aligning with align_sequence_to_polymer

#302 rimmartin closed 3 months ago
10
Apparent sudden extra dependency for gemmi (zlib)

#301 helenginn closed 3 months ago
5
Missing _struct_ref_seq in cif generated from PDB without optional TER.

#299 xvlaurent closed 4 months ago
2
crash with very large mmCIF files (and large number of datablock) in gemmi grep

#298 CV-GPhL closed 4 months ago
11
Segfault when importing `gemmi.cif`

#297 j-c-c closed 4 months ago
2
Uses of graph isomorphism and pynauty?

#296 j2kun closed 4 months ago
2
auto completion for gemmi grep

#295 frmupe closed 5 months ago
1
CID parser syntax error when negative sequence number is present

#294 scotthoh closed 5 months ago
0
python bindings: convert from pybind11 to nanobind, add type stubs

#293 wojdyr opened 6 months ago
0
Vulnerability in `tinydir_file_open()`: buffer overflow

#292 merkys closed 6 months ago
2
1 test fails

#291 yurivict closed 5 months ago
1
Issues with `gemmi::remove_ligands_and_waters`

#290 FilomenoSanchez closed 7 months ago
4
Issue creating gemmi selections

#289 FilomenoSanchez closed 7 months ago
4
Gemmi fails to set the true grid spacing if origin is not (0, 0 ,0) for a CCP4 map

#288 jrobsontull closed 7 months ago
4
Publishing PDB REMARK X's

#287 rimmartin closed 7 months ago
4
False positive validation of a cif file with a missing category

#285 PeyratG closed 8 months ago
4
OBSLTE from pdb and cif input

#284 rimmartin opened 9 months ago
6
C++ types in python docstrings

#280 sizmailov closed 10 months ago
2
Enhancement: Extend Python API to Support --nfree Argument Functionality

#278 vivek8031 closed 10 months ago
1
What CIF data gets used to generate symmetry mates?

#277 ljmartin closed 10 months ago
2
Linking issue using conda-forge package of gemmi on linux

#275 agrossfield closed 9 months ago
3
publishing CONECT records

#274 rimmartin closed 11 months ago
2
The defining of preprocessor CHECK collides with unit test software

#273 rimmartin closed 1 year ago
2
Inconsistency in mtz labels in sf2mtz and then sf2map (DELPHWT vs PHDELWT)

#272 epeisach closed 1 year ago
2
Several warnings when compiling with nvcc

#271 correaa closed 1 year ago
4
[FEATURE REQUEST] set types to type_energy in chem comp output

#270 rimmartin closed 1 year ago
1
[FEATURE REQUEST] initial data_comp_list section in ChemComp output

#269 rimmartin opened 1 year ago
3
Fails to build with GCC 13

#268 merkys closed 1 year ago
4
[FEATURE REQUEST] put x, y, z columns in chemcomp _chem_comp_atom loop

#267 rimmartin closed 1 year ago
5
write Chemical Component to cif file

#265 rimmartin closed 1 year ago
4
Fix compilation with GCC 13

#264 krab1k closed 1 year ago
1