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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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Molecule.from_openeye() can silently transform the input in dangerous ways
#1712
jchodera
opened
10 months ago
4
Molecule.from_openeye() does not preserve SD tags for OEGraphMol objects
#1711
jchodera
opened
10 months ago
2
Molecule.from_file() does not preserve SDTags in read CSV files with OpenEye backend
#1710
jchodera
opened
10 months ago
0
Have molecule cookbook only use Topology.from_pdb
#1709
j-wags
closed
10 months ago
3
Deprecate `Molecule.from_polymer_pdb`
#1708
mattwthompson
closed
6 months ago
0
Treat Mamba as preferred package manager in embedded documentation
#1707
mattwthompson
closed
10 months ago
3
Do not recommend `conda install`
#1706
mattwthompson
closed
10 months ago
0
Do not raise warning when `allow_undefined_stereo=True`
#1705
mattwthompson
closed
10 months ago
4
Handle PluginCompatibilityError in create_openmm_system()
#1704
aehogan
closed
10 months ago
7
Fix broken plugin test
#1703
mattwthompson
opened
11 months ago
0
Skip broken plugin test
#1702
mattwthompson
closed
11 months ago
1
Add warnings
#1701
lilyminium
closed
11 months ago
0
Use `openff-nagl` v0.3.0
#1700
mattwthompson
closed
11 months ago
2
Error attempting to load Sage forcefield
#1699
spencercguo
closed
11 months ago
3
Publicize `_toolkit_registry_manager`
#1698
mattwthompson
closed
11 months ago
4
Prevent OFFTK from making invalid CMILES (for example, containing `NH+`)
#1697
j-wags
opened
11 months ago
0
Molecule.from_mapped_smiles allows loading of invalid mapped SMILES with RDKit backend
#1696
j-wags
opened
11 months ago
0
Add `ChemicalEnvironmentParsingError`
#1695
mattwthompson
closed
9 months ago
6
Do not install `openff-nagl` 0.3.1rc1
#1694
mattwthompson
closed
11 months ago
1
Update unit tests using NAGL
#1693
mattwthompson
closed
11 months ago
1
Document `Topology.from_pdb` in standalone showcase/cookbook/example
#1692
mattwthompson
closed
7 months ago
1
0.14.3 postrelease
#1691
j-wags
closed
11 months ago
1
Avoid circular import attempting to display "no cheminf toolkits installed" warning
#1690
j-wags
closed
11 months ago
1
Do not assume "method" keyword argument specified in `vdWHandler` 0.3
#1689
mattwthompson
closed
11 months ago
2
vdWHandler 0.4 does not assume a default value of `method` in up-conversion
#1688
mattwthompson
closed
11 months ago
2
Fix docs builds
#1687
mattwthompson
closed
11 months ago
5
0.14.2 releasenotes
#1686
j-wags
closed
11 months ago
3
Use Pydantic v1 in tests
#1685
mattwthompson
closed
11 months ago
1
Allow Pydantic v2 in test environments
#1684
mattwthompson
opened
11 months ago
6
Do not require OpenMM for tests
#1683
mattwthompson
closed
3 months ago
2
UnassignedChemistryInPDBError: Can't make topology from a small molecule that isn't ethanol or cyclohexane.
#1682
joelaforet
opened
11 months ago
8
0.14.1 postrelease
#1681
j-wags
closed
12 months ago
0
`ParameterAttribute` does not implement `__delete__`
#1680
mattwthompson
opened
12 months ago
0
Support version 0.4 of SMIRNOFF vdW section
#1679
mattwthompson
closed
11 months ago
4
Support version 0.4 of SMIRNOFF vdW section
#1678
mattwthompson
closed
11 months ago
0
0.14.1 release prep
#1677
j-wags
closed
12 months ago
1
Remove 0.10.x automation
#1676
mattwthompson
closed
9 months ago
2
Improve InChI parsing failure reporting
#1675
mattwthompson
closed
12 months ago
1
Poor error messages on InChI parsing failures
#1674
mattwthompson
closed
12 months ago
1
Update README
#1673
mattwthompson
closed
12 months ago
1
ForceField round trip changes Angle parameterize field
#1672
ntBre
opened
1 year ago
4
Render examples without an OpenEye license
#1671
mattwthompson
closed
12 months ago
2
Wrong atom types while generating gromacs topology
#1670
aniketsh
opened
1 year ago
7
fixed oe wrapper typo
#1669
richardjgowers
closed
1 year ago
1
Check energies reported in using_smirnoff_in_amber_or_gromacs /export_with_interchange.ipynb
#1668
pbuslaev
closed
12 months ago
3
Raise exception when `Topology.from_openmm` is given virtual sites
#1667
mattwthompson
closed
1 year ago
1
Unhelpful error message when `Topology.from_pdb` fails
#1666
mattwthompson
opened
1 year ago
0
0.14.0 releasenotes
#1665
j-wags
closed
1 year ago
1
Remove `openff.toolkit.typing.chemistry`, attempt 2
#1664
j-wags
closed
12 months ago
1
Revert "Remove `openff.toolkit.typing.chemistry`"
#1663
j-wags
closed
1 year ago
1
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