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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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UnassignedChemistryInPDBError: Can't make topology from a small molecule that isn't ethanol or cyclohexane.
#1682
joelaforet
opened
1 year ago
8
0.14.1 postrelease
#1681
j-wags
closed
1 year ago
0
`ParameterAttribute` does not implement `__delete__`
#1680
mattwthompson
opened
1 year ago
0
Support version 0.4 of SMIRNOFF vdW section
#1679
mattwthompson
closed
1 year ago
4
Support version 0.4 of SMIRNOFF vdW section
#1678
mattwthompson
closed
1 year ago
0
0.14.1 release prep
#1677
j-wags
closed
1 year ago
1
Remove 0.10.x automation
#1676
mattwthompson
closed
11 months ago
2
Improve InChI parsing failure reporting
#1675
mattwthompson
closed
1 year ago
1
Poor error messages on InChI parsing failures
#1674
mattwthompson
closed
1 year ago
1
Update README
#1673
mattwthompson
closed
1 year 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
1 year 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
1 year 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
1 year ago
1
Revert "Remove `openff.toolkit.typing.chemistry`"
#1663
j-wags
closed
1 year ago
1
Forbid registration of `HierarchyScheme`s with attribute name conflicts
#1662
mattwthompson
closed
1 year ago
1
Add hierarchy scheme iterators to `Topology`
#1661
mattwthompson
closed
1 year ago
1
`Molecule.add_hierarchy_scheme` allows registering hierarchy schemes with iterator names that conflict with existing attributes
#1660
mattwthompson
closed
1 year ago
0
`HierarchyElement` does not implement equality checks
#1659
mattwthompson
opened
1 year ago
3
Ensure `pytest` finds `conftest.py`
#1658
mattwthompson
closed
1 year ago
5
Error loading a valid PDB file
#1657
peastman
closed
1 year ago
3
Central examples
#1656
Yoshanuikabundi
closed
1 year ago
6
Remove warnings for undefined stereo
#1655
peastman
closed
11 months ago
1
Fix #1653
#1654
j-wags
closed
1 year ago
1
RDKit 2023.03.2 breaks CI by no longer raising expected conformer generation error
#1653
j-wags
closed
1 year ago
1
AmberTools wrapper thread safety
#1652
j-wags
closed
1 year ago
1
Fix broken links in examples
#1651
Yoshanuikabundi
closed
1 year ago
3
Flaky `from_qcschema` tests since QCArchive migration
#1650
j-wags
opened
1 year ago
5
Make tests private(-ish)
#1649
mattwthompson
closed
1 year ago
1
Refresh examples
#1648
mattwthompson
closed
1 year ago
3
Validating the conversion to GROMACS
#1647
8marmar8
closed
1 year ago
9
Standardize typing and 0.13.2 releasenotes
#1646
j-wags
closed
1 year ago
10
Explicitly support well-defined periodic box vectors
#1645
mattwthompson
opened
1 year ago
1
Update examples to use `Interchange.to_openmm_simulation`
#1644
mattwthompson
closed
1 year ago
2
Make molecule.from_qcschema docstring test also pull a safe set of molecules
#1643
j-wags
closed
1 year ago
1
Assigning partial charges is not thread safe
#1642
peastman
closed
1 year ago
17
VirtualSiteType.inPlaneAngle and outOfPlaneAngle._unit is None
#1641
lilyminium
opened
1 year ago
2
Fix force field parsing with Pint 0.22 or of OpenFF 2.1.0
#1640
mattwthompson
closed
1 year ago
2
OpenEyeToolkitWrapper.canonical_order_atoms loses metadata and ignores atom_map
#1639
j-wags
opened
1 year ago
0
How to get canonical order transformation
#1638
peastman
closed
1 year ago
2
Convert ParameterAttribute based on units
#1637
lilyminium
closed
10 months ago
3
Fix #1634
#1636
j-wags
closed
1 year ago
4
Not being able to load the 2.1.0 forcefield file
#1635
ijpulidos
closed
1 year ago
12
Undefined stereo mol now pulled from QCA, causing molecule_cookbook tests to fail
#1634
j-wags
closed
1 year ago
0
Substituting units for "id" attribute
#1633
lilyminium
closed
1 year ago
4
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