Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
There was a bug getting all properties for a configuration which produced incorrect values
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
There was an error handling molecules with formal charges, i.e. nitromethane CN+[O-] from SMILES cau...
What's Changed Corrected writing systems with no bonds to MMCIF files. by @paulsaxe in https://gith...
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Release_2020.03.6 (Changes relative to Release_2020.03.5) Acknowledgements: Brian Kelley, Kenneth Lu...
Release_2018.03.4 (Changes relative to Release_2018.03.3) Acknowledgements: Brian Kelley, Noel O'Boy...
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fixed a problem that prevented getting the charge for systems created from SMILE
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
There was a bug getting all properties for a configuration which produced incorrect values
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
There was an error handling molecules with formal charges, i.e. nitromethane CN+[O-] from SMILES cau...
What's Changed Corrected writing systems with no bonds to MMCIF files. by @paulsaxe in https://gith...
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Release_2020.03.6 (Changes relative to Release_2020.03.5) Acknowledgements: Brian Kelley, Kenneth Lu...
Release_2018.03.4 (Changes relative to Release_2018.03.3) Acknowledgements: Brian Kelley, Noel O'Boy...
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Fixed a problem that prevented getting the charge for systems created from SMILE
PDB files with unattached atoms were written with incorrect CONECT records. This caused other proble...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
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