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Issues: openforcefield/openff-toolkit
Informational Post: Releases 0.8.1 and 0.8.2 assign incorrect...
#809
opened Jan 8, 2021 by
j-wags
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RDKitToolkitWrapper, using rdkit=2024.09.3, writes some charged atoms to MOL/SDF without explicit charge
#1988
opened Dec 16, 2024 by
j-wags
Problem creating topology for POPC using Interchange.from_smirnoff()
bug
#1929
opened Aug 28, 2024 by
dkchalmers
Atom-level and residue-level metadata easily fall out of sync
bug
documentation
pdb reading
reliability
#1921
opened Aug 2, 2024 by
mattwthompson
Generating conformers with some single ions in OpenEye results in additional ghost atoms
#1892
opened Jun 14, 2024 by
lilyminium
Allow global toolkit conformer generation for assign_partial_charges
#1863
opened Apr 17, 2024 by
lilyminium
oemol.GetConfs() consuming large amount of memory even when no conformers are present
#1855
opened Apr 5, 2024 by
lilyminium
Add example demonstrating use of
charge_from_molecules
documentation
effort:low
examples
#1850
opened Apr 1, 2024 by
mattwthompson
Unused, undocumented argument
assume_missing_is_default
in check_handler_compatibility
#1843
opened Mar 21, 2024 by
mattwthompson
Add method for deleting conformer(s)
api extension
priority:medium
reliability
#1841
opened Mar 19, 2024 by
mattwthompson
Change defaults and allow configuration of Antechamber charge assignment threads
#1831
opened Mar 6, 2024 by
Yoshanuikabundi
Topology.from_pdb(_additional_substructures=...
can use a LOT of memory
#1829
opened Mar 4, 2024 by
Yoshanuikabundi
Zero-width spaces in SMILES cause unexpected behaviour.
#1807
opened Jan 10, 2024 by
Yoshanuikabundi
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