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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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
Molecule.enumerate_protomers
can produce unreliable results
bug
reliability
#1799
opened Dec 21, 2023 by
mattwthompson
Current
Molecule
hashing is dangerous
api breaking
effort:medium
reliability
#1772
opened Nov 21, 2023 by
mattwthompson
How to keep parity on the residue & chain name assignment behaviour with v0.11 breaking change?
#1764
opened Nov 8, 2023 by
hjuinj
ForceField.to_file()
writes files not ending with newline character
bug
reliability
#1761
opened Nov 7, 2023 by
mattwthompson
Migrate to custom warnings, have warnings inherit from a common warning
code cleanup
reliability
#1748
opened Oct 18, 2023 by
mattwthompson
assigning partial charges fails if conformer generation fails
#1741
opened Oct 12, 2023 by
richardjgowers
Stronger typing for residue-related atom metadata in to_openmm_topology
effort:low
interoperability
priority:low
#1722
opened Sep 15, 2023 by
timbernat
Molecule.from_openeye() can silently transform the input in dangerous ways
#1712
opened Sep 4, 2023 by
jchodera
Molecule.from_openeye() does not preserve SD tags for OEGraphMol objects
bug
#1711
opened Sep 4, 2023 by
jchodera
Molecule.from_file() does not preserve SDTags in read CSV files with OpenEye backend
#1710
opened Sep 4, 2023 by
jchodera
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