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openforcefield
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openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
http://openforcefield.org
MIT License
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[pre-commit.ci] pre-commit autoupdate
#1802
pre-commit-ci[bot]
closed
6 months ago
1
Passing custom SQM parameters to Antechamber using the `-ek` flag.
#1801
IAlibay
closed
6 months ago
4
Allow passing the `-ek` flag to Antechamber (passing custom SQM keywords)
#1800
IAlibay
closed
6 months ago
3
`Molecule.enumerate_protomers` can produce unreliable results
#1799
mattwthompson
opened
6 months ago
0
Annotate most everything
#1798
mattwthompson
closed
3 months ago
2
Support `io.StringIO` in `Topology.from_pdb()`
#1797
Yoshanuikabundi
closed
2 months ago
1
Fix all sphinx warnings
#1796
Yoshanuikabundi
closed
4 months ago
1
Add `NAGLToolkitWrapper` to docs
#1795
Yoshanuikabundi
closed
5 months ago
1
Use built-in `type` in annotations
#1794
mattwthompson
closed
6 months ago
1
topology for drug like molecule
#1793
Lili-Cao
closed
6 months ago
18
create a topology for a drug like molecule
#1792
Lili-Cao
closed
6 months ago
1
Move type annotations from docstrings to signatures wherever possible
#1791
Yoshanuikabundi
closed
3 months ago
3
`type` and `typing.Type` are both used in type annotations.
#1790
Yoshanuikabundi
closed
6 months ago
2
Bump actions/upload-artifact from 3 to 4
#1789
dependabot[bot]
closed
6 months ago
1
Remove obsolete comments to `OrderedDict`
#1788
mattwthompson
closed
6 months ago
1
Improve Toolkit Wrapper and Registry API docs
#1787
Yoshanuikabundi
closed
1 month ago
7
Jupyter widget docs
#1786
Yoshanuikabundi
closed
4 months ago
4
Bump actions/setup-python from 4 to 5
#1785
dependabot[bot]
closed
7 months ago
1
Improve `Topology` compatibility with `_SimpleMolecule`
#1784
mattwthompson
closed
5 months ago
2
`Topology.__init__` cannot handle `_SimpleMolecules`s
#1783
mattwthompson
closed
5 months ago
7
Assorted typing improvements
#1782
mattwthompson
closed
6 months ago
2
Enumerate input molecule with stereoisomers
#1781
mattwthompson
opened
7 months ago
0
Enumerate input molecule with tautomers
#1780
mattwthompson
opened
7 months ago
1
Overhaul protomer enumeration
#1779
mattwthompson
closed
5 months ago
5
Ensure SD tags are parsed from `OEGraphMol`
#1778
mattwthompson
closed
7 months ago
2
Molecule.enumerate_stereoisomers uses British spelling 'rationalise' instead of 'rationalize'
#1777
jchodera
opened
7 months ago
0
Molecule.enumerate_protomers() does not preserve SD tags for the OpenEye toolkit backend
#1776
jchodera
closed
7 months ago
2
Re-export `unit` and `Quantity`
#1775
mattwthompson
closed
7 months ago
2
Re-export `unit` and `Quantity` from toolkit?
#1774
mattwthompson
closed
7 months ago
0
Use mapped SMILES in `Molecule` hashing
#1773
mattwthompson
closed
7 months ago
2
Current `Molecule` hashing is dangerous
#1772
mattwthompson
opened
7 months ago
2
Bug in MoleculeNGLViewTrajectory?
#1771
hjuinj
closed
7 months ago
9
swap_existing_ligand_parameters with OPC water
#1769
emainas
opened
7 months ago
6
Belated review for #1744
#1768
Yoshanuikabundi
closed
7 months ago
2
Flaky CI with toolkit showcase
#1767
mattwthompson
closed
7 months ago
0
Finalize 0.14.5 release notes
#1766
mattwthompson
closed
7 months ago
1
Cannot find openff.units while loading the molecule class.
#1765
subhamoymahajan
closed
7 months ago
5
How to keep parity on the residue & chain name assignment behaviour with v0.11 breaking change?
#1764
hjuinj
opened
8 months ago
4
Update `Molecule.from_qcschema`, notebook
#1763
mattwthompson
closed
5 months ago
3
Add newline at end of OFFXML files
#1762
mattwthompson
opened
8 months ago
1
`ForceField.to_file()` writes files not ending with newline character
#1761
mattwthompson
opened
8 months ago
0
Remove `ParameterHandler._OPENMMTYPE`
#1760
mattwthompson
closed
7 months ago
1
---
#1759
selimsami
closed
8 months ago
3
Fix 1757
#1758
mattwthompson
closed
8 months ago
1
`vdWHandler(skip_version_check=True)` broken
#1757
mattwthompson
closed
8 months ago
0
Fix #1739
#1756
j-wags
closed
8 months ago
1
Test on Python 3.12 in (non-examples) CI
#1755
mattwthompson
closed
1 month ago
4
Pin compatible Interchange
#1754
mattwthompson
closed
8 months ago
6
Update beta/RC environment
#1753
mattwthompson
closed
8 months ago
1
How to obtain energy components in OpenForceField Toolkit
#1752
Guackkk
closed
8 months ago
3
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