Added ability to transfer properties between the internal SEAMM database and OpenBabel. This supports using OpenBabel to e.g. read and write SDF files that contain property data
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Read and write forcefields, assigns them to molecules, and create energy expressions
Properly restart the services when packages they depend on change, and also update the database sche...
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Added the ability to transfer a configuration to -- and from -- the native RDKit data structure. Imp...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Hiding messages about errors Kekulizing structures, which doesn't seem to be a serious issue, and pr...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Switched to write-ahead mode and tweaked memory settings. This gives a large performance improvement...
This release supports the ability to submit jobs from the SEAMM GUI with command-line parameters, wh...
Properly restart the services when packages they depend on change, and also update the database sche...
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Read and write forcefields, assigns them to molecules, and create energy expressions
Properly restart the services when packages they depend on change, and also update the database sche...
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Added the ability to transfer a configuration to -- and from -- the native RDKit data structure. Imp...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Hiding messages about errors Kekulizing structures, which doesn't seem to be a serious issue, and pr...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Switched to write-ahead mode and tweaked memory settings. This gives a large performance improvement...
This release supports the ability to submit jobs from the SEAMM GUI with command-line parameters, wh...
Properly restart the services when packages they depend on change, and also update the database sche...
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Read and write forcefields, assigns them to molecules, and create energy expressions
Properly restart the services when packages they depend on change, and also update the database sche...
DOI
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