openforcefield openff-toolkit issues

openforcefield / 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

300 stars 88 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Assign Partial Charges for many conformers of Small Molecule

#1901 maciejwisniewski-drugdiscovery opened 5 hours ago
0
Error calling ambertools

#1900 velocirraptor23 opened 2 days ago
2
Fix docs building

#1899 j-wags closed 6 days ago
1
Raise error when encountering empty InChi string

#1898 mattwthompson closed 1 week ago
3
to_inchi() returns empty string on failure

#1897 lilyminium opened 1 week ago
2
Openeye license check

#1896 insukjoung opened 1 week ago
5
OpenEye license check in OpenEyeToolkitWrapper

#1895 isty2e opened 1 week ago
2
Allow int-based virtual site parameter lookup

#1894 mattwthompson closed 1 week ago
4
Virtual site parameter lookups don't support safe indexing

#1893 mattwthompson closed 1 week ago
1
Generating conformers with some single ions in OpenEye results in additional ghost atoms

#1892 lilyminium opened 2 weeks ago
0
Lint utilities/ subdirectory

#1891 mattwthompson closed 1 week ago
1
De-stringify `ParameterAttribute.unit`

#1890 mattwthompson closed 2 weeks ago
3
0.16.1 release prep

#1889 j-wags closed 2 weeks ago
1
`unit` argument to `ParameterAttribute` not sanitized

#1888 mattwthompson closed 2 weeks ago
1
Add option to skip valence check when assigning vsites

#1887 j-wags closed 2 weeks ago
1
Remove contents from developing.md

#1886 Yoshanuikabundi closed 3 weeks ago
1
Remove mypy constraint, update ignores

#1885 mattwthompson closed 4 weeks ago
2
New feature update | PR #1881

#1884 PEFrankel closed 1 month ago
2
_generate_unique_atom_names() tests

#1883 PEFrankel closed 1 month ago
3
Streamline testing of beta/RC upstreams

#1882 mattwthompson closed 1 month ago
1
Resolve #1096 with an optional argument for <_generate_unique_atom_names()>

#1881 j-wags closed 3 weeks ago
1
fix: fix releasehistory link in PR template

#1880 ethanholz closed 1 month ago
0
Broken link for PR checklist regarding changelog

#1879 ethanholz closed 1 month ago
1
docs: updated docs for SMIRNOFF spec around AMBER/GROMACS

#1878 ethanholz closed 1 month ago
6
Is it possible to use the same parameters in `openmm.app.Forcefield.createSystem` for openff Forcefield objects

#1877 WillGPoole closed 3 weeks ago
4
how to describe a terminal atom type with openff

#1876 Lili-Cao opened 1 month ago
6
Bump Python version used in beta workflow

#1875 mattwthompson closed 1 month ago
1
Lazy load `networkx` in topology modules

#1874 mattwthompson closed 1 month ago
1
Drop py311 from conda tests

#1873 j-wags closed 1 month ago
8
openff.toolkit.Molecule unable to parse molecule in .sdf file, but is ok with parsing from rdkit

#1872 David-Araripe closed 1 month ago
4
A way to use `Molecule.from_file` with an explicitly-protonated .sdf?

#1871 zanebeckwith closed 2 months ago
3
Update examples for openff-2.2.0 and other small polishes

#1870 j-wags closed 2 months ago
2
Difficulty Integrating openff-toolkit Dependency with Poetry/Rye

#1869 nmaeder closed 2 months ago
2
Fix setting simple molecule conformers

#1868 mattwthompson closed 2 months ago
1
`Topology.set_positions` chokes when setting positions on `_SimpleMolecule`s which lacked conformers

#1867 mattwthompson closed 2 months ago
0
Safer AmberTools version check

#1866 mattwthompson closed 1 month ago
3
`antechamber -L` reports a different version than AmberTools package

#1865 mattwthompson closed 1 month ago
1
[WIP] Fixes for m1 CI

#1864 j-wags closed 2 months ago
1
Allow global toolkit conformer generation for assign_partial_charges

#1863 lilyminium opened 2 months ago
0
[WIP] Revert seemingly innocuous change that causes some OpenEye methods to fail

#1862 j-wags closed 2 months ago
4
Disallow SMIRKS-based lookup of virtual site parameters

#1861 mattwthompson closed 2 months ago
1
openff.toolkit.topology.Molecule.from_openeye would add atoms to the molecule where it shouldn't

#1860 xiki-tempula closed 2 months ago
2
Update NAGL pins in test environments

#1859 lilyminium closed 2 months ago
2
0.16.0 release prep

#1858 j-wags closed 2 months ago
1
Virtual site parameter lookups should return multiple (or no?) parameters if multiple have the same SMIRKS

#1857 mattwthompson closed 2 months ago
1
Resolve #1096 with an optional argument for <_generate_unique_atom_names()>

#1856 PEFrankel closed 1 month ago
3
oemol.GetConfs() consuming large amount of memory even when no conformers are present

#1855 lilyminium opened 2 months ago
4
Test against numpy 2.0.0rc1

#1854 mattwthompson closed 2 months ago
1
Fastest way of getting interchange['Electrostatics'] values?

#1853 David-Araripe closed 2 months ago
9
[WIP] Allow duplicate SMIRKS and have lookups return the LAST one found

#1852 j-wags closed 2 months ago
1