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228 Open 682 Closed
228 Open 682 Closed
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Issues list

RDKitToolkitWrapper, using rdkit=2024.09.3, writes some charged atoms to MOL/SDF without explicit charge
#1988 opened Dec 16, 2024 by j-wags
Explicit valence for atom # 18 N, 4, is greater than permitted
#1984 opened Dec 12, 2024 by emainas
8
Examples run slowly examples reliability
#1980 opened Dec 11, 2024 by mattwthompson
@mattwthompson
Cannot create InChi of large molecule bug
#1977 opened Dec 9, 2024 by mattwthompson
Combine force fields in-memory reliability
#1948 opened Oct 21, 2024 by mattwthompson
1
Failing to assign AM1 charges with ambertools on macOS-13
#1947 opened Oct 21, 2024 by lilyminium
1
Optionally preserve ambertools temporary directory
#1931 opened Aug 30, 2024 by stgeo
5
Problem creating topology for POPC using Interchange.from_smirnoff() bug
#1929 opened Aug 28, 2024 by dkchalmers
9
Confusing HierarchyElement.__str__() reliability
#1924 opened Aug 5, 2024 by mattwthompson
Atom-level and residue-level metadata easily fall out of sync bug documentation pdb reading reliability
#1921 opened Aug 2, 2024 by mattwthompson
5
Partial charge methods fail in clean environment
#1911 opened Jul 26, 2024 by slochower
24
Improve citation guidelines documentation
#1905 opened Jul 10, 2024 by mattwthompson
Openeye license check
#1896 opened Jun 19, 2024 by insukjoung
@j-wags
6
OpenEye license check in OpenEyeToolkitWrapper
#1895 opened Jun 18, 2024 by isty2e
2
Generating conformers with some single ions in OpenEye results in additional ghost atoms
#1892 opened Jun 14, 2024 by lilyminium
how to describe a terminal atom type with openff
#1876 opened May 23, 2024 by Lili-Cao
6
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
4
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
4
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
2
Infer bond orders and formal charges
#1828 opened Mar 4, 2024 by peastman
20
Zero-width spaces in SMILES cause unexpected behaviour.
#1807 opened Jan 10, 2024 by Yoshanuikabundi
2
ProTip! Updated in the last three days: updated:>2024-12-17.