issues
search
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
302
stars
88
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Update beta/RC environment
#1753
mattwthompson
closed
8 months ago
1
How to obtain energy components in OpenForceField Toolkit
#1752
Guackkk
closed
8 months ago
3
Visualize fixes
#1751
Yoshanuikabundi
opened
8 months ago
8
How to do simulation for a complex system with protein atoms fixed?
#1750
AndChenCM
closed
8 months ago
3
Update versioneer
#1749
Yoshanuikabundi
closed
8 months ago
2
Migrate to custom warnings, have warnings inherit from a common warning
#1748
mattwthompson
opened
8 months ago
0
Warn if `Molecule.from_smiles` is provided a full atom map
#1747
mattwthompson
closed
8 months ago
3
Update Zenodo link, skip BibTeX link
#1746
mattwthompson
closed
8 months ago
3
Remove `ParameterHandler._OPENMMTYPE`
#1745
mattwthompson
closed
7 months ago
0
Update TIP5P comparison
#1744
mattwthompson
closed
8 months ago
4
Use longer stride in toolkit showcase
#1743
mattwthompson
closed
8 months ago
2
Do not allow `unique_molecules=None` when required
#1742
mattwthompson
opened
9 months ago
1
assigning partial charges fails if conformer generation fails
#1741
richardjgowers
opened
9 months ago
6
Updates for Mypy 1.6
#1740
mattwthompson
closed
8 months ago
1
Deprecate or privatize `find_smarts_matches` methods
#1738
mattwthompson
opened
9 months ago
0
Support vdW 0.5
#1737
mattwthompson
closed
8 months ago
2
OpenEye Toolkit 2023.1.0 fails to assign am1bccelf10 charges that work in 2022.1.1
#1736
ntBre
closed
5 months ago
17
can't install openff-tolkit using conda
#1735
paumarc
closed
8 months ago
3
Rework are_isomorphic method of Molecule class for polymers
#1734
pbuslaev
opened
9 months ago
9
Make `NAGLToolkitWrapper` public
#1733
mattwthompson
closed
9 months ago
3
Port topology notebook to PDB cookbook
#1732
mattwthompson
closed
7 months ago
9
Support version 0.5 of SMIRNOFF vdW section
#1731
mattwthompson
closed
8 months ago
0
[pre-commit.ci] pre-commit autoupdate
#1730
pre-commit-ci[bot]
closed
9 months ago
3
Update aa_residues_substructures_explicit_bond_orders_with_caps_expli…
#1729
j-wags
closed
9 months ago
3
Update aa_residues_substructures_explicit_bond_orders_with_caps_expli…
#1728
pbuslaev
closed
9 months ago
4
Negatively charged cysteines in the main chain are not supported.
#1727
pbuslaev
closed
9 months ago
2
Fix error message in scaling factors
#1726
mattwthompson
closed
9 months ago
1
Inaccurate error message when modifying scale factors
#1725
mattwthompson
closed
9 months ago
0
Poor GPU utilisation in toolkit example
#1724
tdudgeon
closed
8 months ago
7
Revert "Bump codecov/codecov-action from 3 to 4 (#1721)"
#1723
mattwthompson
closed
9 months ago
1
Stronger typing for residue-related atom metadata in to_openmm_topology
#1722
timbernat
opened
9 months ago
3
Deduplicate redundant matches for vsites caused by symmetries in non-capturing atoms
#1739
SimonBoothroyd
closed
8 months ago
7
Bump codecov/codecov-action from 3 to 4
#1721
dependabot[bot]
closed
9 months ago
0
Update CI to pin legacy qcfractal
#1720
j-wags
closed
10 months ago
1
Update examples
#1719
mattwthompson
closed
10 months ago
3
Toolkit Showcase examples has NGL errors
#1718
tdudgeon
closed
10 months ago
9
ValueError: Found multiple NonbondedForce tags with different 1-4 scales
#1717
Dan-Burns
closed
10 months ago
2
Deprecate older PDB loading methods
#1716
mattwthompson
closed
9 months ago
1
Run tests in random order
#1715
mattwthompson
closed
9 months ago
2
Deprecate `Molecule.from_pdb_and_smiles`
#1714
mattwthompson
closed
5 months ago
0
Bump actions/checkout from 3 to 4
#1713
dependabot[bot]
closed
10 months ago
1
Molecule.from_openeye() can silently transform the input in dangerous ways
#1712
jchodera
opened
10 months ago
4
Molecule.from_openeye() does not preserve SD tags for OEGraphMol objects
#1711
jchodera
opened
10 months ago
2
Molecule.from_file() does not preserve SDTags in read CSV files with OpenEye backend
#1710
jchodera
opened
10 months ago
0
Have molecule cookbook only use Topology.from_pdb
#1709
j-wags
closed
10 months ago
3
Deprecate `Molecule.from_polymer_pdb`
#1708
mattwthompson
closed
5 months ago
0
Treat Mamba as preferred package manager in embedded documentation
#1707
mattwthompson
closed
10 months ago
3
Do not recommend `conda install`
#1706
mattwthompson
closed
10 months ago
0
Do not raise warning when `allow_undefined_stereo=True`
#1705
mattwthompson
closed
10 months ago
4
Handle PluginCompatibilityError in create_openmm_system()
#1704
aehogan
closed
10 months ago
7
Previous
Next