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molssi-seamm
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molsystem
Molsystem provides a general class for handling molecular and periodic systems
GNU Lesser General Public License v3.0
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Bugfix: current configuration not updated properly
#81
paulsaxe
closed
4 weeks ago
0
Problem with SMILES containing two or more molecules
#80
paulsaxe
opened
1 month ago
0
Bugfix: creating H2 from SMILES failed
#79
paulsaxe
closed
1 month ago
0
Switching SMILES to RDKit
#78
paulsaxe
closed
2 months ago
0
Added control to from_RDKMol and from_OBMol
#77
paulsaxe
closed
4 months ago
0
Rotated molecule from SMILES, InChI, or InChIKey to standard orientation
#76
paulsaxe
closed
4 months ago
0
Bugfix: bonds in RDKit
#75
paulsaxe
closed
4 months ago
0
Adding gradients to atoms
#74
paulsaxe
closed
5 months ago
0
Handle uppercase X, Y, Z in strings for symmetry operators
#73
paulsaxe
closed
6 months ago
1
Issue with symmetry and 1/3, 2/3
#72
paulsaxe
opened
9 months ago
0
Bugfixes in symmetry and CIF files
#71
paulsaxe
closed
10 months ago
1
Bugfix and improvements to symmetry handling.
#70
paulsaxe
closed
10 months ago
1
Updating for changes in configparser.
#69
paulsaxe
closed
10 months ago
1
Support for InChI improved, RMSD and PubChem added...
#68
paulsaxe
closed
10 months ago
1
Support for velocities on atoms
#67
paulsaxe
closed
1 year ago
1
Supporting space group symmetry
#66
paulsaxe
closed
1 year ago
1
To OpenBabel Mol did not handle charge and spin correctly.
#65
paulsaxe
closed
1 year ago
1
Improved handling of properties
#64
paulsaxe
closed
1 year ago
1
Bugfix: error in QCSchema bonds; enhancement: RDKit
#63
paulsaxe
closed
1 year ago
1
Added structure creation from InChIKeys using PubChem to dereference.
#62
paulsaxe
closed
1 year ago
1
Added support for InChI and InChIKeys.
#61
paulsaxe
closed
1 year ago
1
Added JSON properties, plus tests for them.
#60
paulsaxe
closed
1 year ago
2
Supporting in-line uncertainties for values in CIF files.
#59
paulsaxe
closed
1 year ago
1
Enhanced handling of QCSchema molecules
#58
paulsaxe
closed
1 year ago
1
Removing periodicity does not correct coordinates
#57
paulsaxe
opened
1 year ago
1
Fixed RDKit issue with valence for e.g. NH4+
#56
paulsaxe
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#55
lgtm-com[bot]
closed
1 year ago
1
Bugfix: handling of total charge and multiplicity for OBMol
#54
paulsaxe
closed
1 year ago
1
Added methods for straining the cell
#53
paulsaxe
closed
1 year ago
2
Improved database write performance.
#52
paulsaxe
closed
1 year ago
1
Added access to property metadata
#51
paulsaxe
closed
1 year ago
1
Added transferring properties to/from OpenBabel OBMol
#50
paulsaxe
closed
1 year ago
1
Fixed bug handling symmetry rotations of for x+y.
#49
paulsaxe
closed
1 year ago
1
Fixed bug getting all properties from a configuration.
#48
paulsaxe
closed
2 years ago
1
Improved handling of CIF files
#47
paulsaxe
closed
2 years ago
1
Capturing relationship of atoms between conventional and primitive cell.
#46
paulsaxe
closed
2 years ago
0
Corrected writing systems with no bonds to MMCIF files.
#45
paulsaxe
closed
2 years ago
1
Generalizing to handle both cif and mmcif files
#44
paulsaxe
closed
2 years ago
0
Added handling of space group symmetry.
#43
paulsaxe
closed
2 years ago
3
Fixed yet another bug with CIF: atom type symbols may have numbers appended
#42
paulsaxe
closed
2 years ago
1
Fixed bug with CIF file atom labels.
#41
paulsaxe
closed
2 years ago
1
Setting cell from vectors and bug fixes.
#40
paulsaxe
closed
2 years ago
1
Fixed bug reading CIF files due to atom types & labels
#39
paulsaxe
closed
2 years ago
1
Fixing issue#37: ignoring charge when using SMILES
#38
paulsaxe
closed
2 years ago
1
fromSMILES ignores charges
#37
paulsaxe
closed
2 years ago
0
Fixed typo in test for 'formal_charge' column in atoms.
#36
paulsaxe
closed
2 years ago
1
Crash due to formal_charge already defined
#35
paulsaxe
closed
2 years ago
0
Correcting PDB output to remove CONECT lines for atoms.
#34
paulsaxe
closed
2 years ago
1
Incorrect PDB file written for atoms.
#33
paulsaxe
closed
2 years ago
0
Corrected initial errors in to_RDKMol
#32
paulsaxe
closed
2 years ago
1
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