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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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[WIP] Allow duplicate SMIRKS and have lookups return the LAST one found
#1852
j-wags
closed
3 months ago
1
[pre-commit.ci] pre-commit autoupdate
#1851
pre-commit-ci[bot]
closed
3 months ago
1
Add example demonstrating use of `charge_from_molecules`
#1850
mattwthompson
opened
3 months ago
0
Add "how are charges assigned?" section to FAQ
#1849
mattwthompson
closed
3 months ago
1
Update FAQ
#1848
mattwthompson
opened
3 months ago
0
Parameter lookup incorrectly assumes SMIRKS uniqueness
#1847
mattwthompson
closed
2 months ago
2
Resolve #1842 by setting OMP_NUM_THREADS=2 in toolkit showcase
#1846
j-wags
closed
2 months ago
6
Update `convert_all_strings_to_quantity` docstring
#1845
mattwthompson
closed
3 months ago
1
Remove a Binder link
#1844
mattwthompson
closed
3 months ago
1
Unused, undocumented argument `assume_missing_is_default` in `check_handler_compatibility`
#1843
mattwthompson
opened
3 months ago
0
The toolkit showcase stochastically fails with OMP_NUM_THREADS=1 and AmberToolsToolkitWrapper
#1842
Yoshanuikabundi
closed
2 months ago
3
Add method for deleting conformer(s)
#1841
mattwthompson
opened
3 months ago
4
Switch from NEP 29 to SPEC 0
#1840
mattwthompson
closed
3 months ago
1
[DNM] Force type-checking on Python 3.10
#1839
mattwthompson
closed
3 months ago
0
Fix typo in/update workflow
#1838
mattwthompson
closed
3 months ago
3
Decouple vdW and virtual site parameters
#1837
mattwthompson
closed
2 months ago
5
Use new-ish NumPy random
#1836
mattwthompson
closed
2 months ago
3
Use RDKit built without stubs
#1835
mattwthompson
closed
3 months ago
1
Add supported charge methods to API
#1834
mattwthompson
closed
3 months ago
1
Move writer/reader formats into base class
#1833
mattwthompson
closed
3 months ago
1
`ToolkitWrapper` defines properties that point to missing attributes
#1832
mattwthompson
closed
3 months ago
0
Change defaults and allow configuration of Antechamber charge assignment threads
#1831
Yoshanuikabundi
opened
3 months ago
0
Add an API point to get a list of available charge methods
#1830
Yoshanuikabundi
closed
2 months ago
2
`Topology.from_pdb(_additional_substructures=...` can use a LOT of memory
#1829
Yoshanuikabundi
opened
4 months ago
2
Infer bond orders and formal charges
#1828
peastman
opened
4 months ago
13
Add `Topology.clear_positions`
#1827
mattwthompson
closed
3 months ago
1
Allow writing molecules to paths
#1826
mattwthompson
closed
2 months ago
2
Skip some tests if unpackaged files not present, make some files path-y-er
#1825
mattwthompson
closed
4 months ago
1
How to use interchange to save espaloma parameterized system?
#1824
amin-sagar
closed
4 months ago
6
[DNM] Allow "experimental-auto" idivf
#1823
mattwthompson
opened
4 months ago
1
Allow pytest 8
#1822
mattwthompson
opened
4 months ago
3
Fix cookbook CI
#1821
j-wags
closed
5 months ago
1
Allow `Topology.set_positions(None)`
#1820
mattwthompson
closed
3 months ago
3
Re-run cookbooks
#1819
mattwthompson
closed
5 months ago
6
Interoperability trunk
#1818
mattwthompson
closed
5 months ago
1
[WIP] Fix #1783
#1817
j-wags
closed
5 months ago
2
Bump codecov/codecov-action from 3 to 4
#1816
dependabot[bot]
closed
5 months ago
1
Re-lint for Black 24
#1815
mattwthompson
closed
5 months ago
1
Ensure v1 `ValidationError` is checked in test
#1814
mattwthompson
closed
5 months ago
1
Make conda ci use pytest 7.4
#1813
j-wags
closed
5 months ago
2
Fix t4 tests
#1812
j-wags
closed
5 months ago
1
Preserve hierarchy data in `_SimpleMolecule.from_molecule`
#1811
mattwthompson
closed
5 months ago
1
Preserve hierarchy metadata in `_SimpleMolecule`
#1810
mattwthompson
closed
5 months ago
0
Track test durations and update "slow" tags
#1809
mattwthompson
closed
4 months ago
3
Implement __repr__ and _repr_pretty_ for ValenceDict
#1808
Yoshanuikabundi
closed
2 months ago
1
Zero-width spaces in SMILES cause unexpected behaviour.
#1807
Yoshanuikabundi
opened
5 months ago
2
Error for molecular contains boron element.
#1806
Aunity
closed
5 months ago
2
Add `_SimpleMolecule.__deepcopy__` and `_SimpleMolecule.to_topology`
#1805
mattwthompson
closed
5 months ago
1
Make ForceField.parse_sources docstring consistent with implementation
#1804
ntBre
closed
6 months ago
2
ForceField.parse_sources fails when given a string
#1803
ntBre
closed
6 months ago
1
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