- Canberra, Australia
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17:11
- 11h ahead - https://yoshanuikabundi.me
- https://orcid.org/0000-0002-8246-5113
Highlights
- Pro
Pinned Loading
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openforcefield/openff-toolkit
openforcefield/openff-toolkit PublicThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
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snakes_on_a_plane
snakes_on_a_plane PublicConda meets Cargo. Keep your conda dev environments local, specific, and up-to-date.
Python 1
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openforcefield/openff-bespokefit
openforcefield/openff-bespokefit PublicAutomated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
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openforcefield/openff-docs
openforcefield/openff-docs PublicDocumentation for the Open Force Field ecosystem
Jupyter Notebook 2
523 contributions in the last year
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Contribution activity
January 2025
Created 40 commits in 4 repositories
Opened 4 pull requests in 2 repositories
openforcefield/openff-pablo
1
open
2
merged
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Add unit tests
This contribution was made on Jan 17
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Disulfides
This contribution was made on Jan 16
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Abandon aa variants
This contribution was made on Jan 9
Yoshanuikabundi/openff-pdbscan
1
merged
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Protonation from ccd
This contribution was made on Jan 9
Reviewed 3 pull requests in 1 repository
openforcefield/openff-interchange
3 pull requests
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Improve performance of
Interchange.from_smirnoff
on polymersThis contribution was made on Jan 16 -
More consistently use existing charge caching
This contribution was made on Jan 14
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Optionally write GROMACS topologies as multiple
.itp
filesThis contribution was made on Jan 14
Created an issue in openforcefield/openff-pablo that received 3 comments
Add PDB test suite
We need a collection of challenging PDB files to test loading. Ideally, we would have a suite of PDB files covering: Basic PDB file with a single…
Opened 6 other issues in 1 repository
openforcefield/openff-pablo
5
open
1
closed
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Add a unit test suite
This contribution was made on Jan 14
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Singly deprotonated HIS side chain should be neutral, not zwitterionic
This contribution was made on Jan 14
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Ship a subset of the CCD
This contribution was made on Jan 14
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Support file-like objects
This contribution was made on Jan 14
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Support PDBx + mmCIF
This contribution was made on Jan 14
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Support disulfide bonds
This contribution was made on Jan 14