Releases: cctbx/cctbx_project
Releases · cctbx/cctbx_project
Release list
2025.8
Release Notes
- Added function to find similar ligands via SMILES with RCSB web services
- Improvements to ligand validation tool (work in progress)
- Initial integration of aspherical structure factors from DiSCaMB
Checksums
SHA256
af10a618c858162609827203c70cbf6167156771250dc9b23ee529cdba6bea70 cctbx-2025.8.tar.gz
1ff006b3e58570d1cc37611fcc29bc0ca95ab3f812815e8bd127a62e24a74e46 chem_data-2025.8-pyhe0d8492_0.conda
2025.7
Release Notes
- Added
_atom_site.auth_atom_idto mmCIF output - Added calculation of a variable resolution map
- CCTBParser: updated --diff-params to report any incompatible PHIL as unused
Checksums
SHA256
05dc073224ca3ef4e41acf575a2c1a6fd7b157a6c56540bcdf5aec5aa7ccf0e2 cctbx-2025.7.tar.gz
2f55c95fc15ecfed3a5deabd691538f7e4faf9c847ad2b282f0819285f14153a chem_data-2025.7-pyh5490a37_0.conda
2025.6
Release Notes
- Added ability to remove bonds in geometry restraints manager
- Added forward compatible PDB format for iotbx.cif_as_pdb
- Improved tool for fixing CaBLAM outliers
Checksums
SHA256
df0a515c00a2726d028c55f613ce81fac6c1904f00928324b4984d893a14a584 cctbx-2025.6.tar.gz
b0009b0c2b2f9edfdcf065be3981d83cf5c795115cf0d893465e1985ee922fbf chem_data-2025.6-pyh19cb8ea_0.conda
2025.5
Release Notes
- Added parameter for user restraints to pdb_interpretation
- Improved barbed wire analysis, including JSON output
- Improved consistency of handling models with hybrid36
Checksums
SHA256
c4fe8f8be5bb984146520b1c285a913ed0f21beab003ad6e79a3f6b9ac2b84c6 cctbx-2025.5.tar.gz
ea308e5ea8c6759e72df078dc998ab9fa595205167cd545edfde212c91264e75 chem_data-2025.5-pyh66f2a00_0.conda
2025.4
Release Notes
- Improved mmCIF compatibility across programs
- Updated amino acid residue parentage
- Updated map preparation so both half-maps and full-maps can be used
Checksums
SHA256
513fae67333f89794f0875d31a64b6394e9e456b954dff2baedde931c22a46a4 chem_data-2025.4-pyh66f2a00_0.conda
bf6e27315f6860e42574aaa46d99438b6a831b6a85668de628279e169148bac4 cctbx-2025.4.tar.gz
2025.3
2025.2
- Add peak search to map manager
- Add water renumbering to pdbtools
- Update FSC calculation to use different binning
- Add more searches for RCSB search API
- CCTBXParser: --diff-params flag can proceed with non-local files
- DataManager: fix bug where the default type for Miller arrays may not update correctly