What's Changed Corrected writing systems with no bonds to MMCIF files. by @paulsaxe in https://github.com/molssi-seamm/molsystem/pull/45 Full Changelog: https://github.com/molssi-seamm/molsystem/compare/2022.5.7...2022.5.2
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fix handling of mmcif with empty label_* fields Improve saccharide detection (compare against list f...
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Fixed a problem that prevented getting the charge for systems created from SMILE
What's Changed Fixed bug with atom typing due to limit in matches. by @paulsaxe in https://github.c...
Fixed output of number of structures written to SDF files, which was off by 1. Cleaned up the output...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
Functionally identical to previous release; however, there was an issue creating the documentation w...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Patch release with a single bug fix. Bug Fixes f9cf2d3 Add per mol to bonded k-constants and reorga...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fix handling of mmcif with empty label_* fields Improve saccharide detection (compare against list f...
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Fixed a problem that prevented getting the charge for systems created from SMILE
What's Changed Fixed bug with atom typing due to limit in matches. by @paulsaxe in https://github.c...
Fixed output of number of structures written to SDF files, which was off by 1. Cleaned up the output...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
Functionally identical to previous release; however, there was an issue creating the documentation w...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Patch release with a single bug fix. Bug Fixes f9cf2d3 Add per mol to bonded k-constants and reorga...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fix handling of mmcif with empty label_* fields Improve saccharide detection (compare against list f...
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
DOI
Add to ORKG