- 16 Feb, 2023 1 commit
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* Optimizations to _findNearestDistance() * Minor changes based on review comments
Peter Eastman committed
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- 08 Feb, 2023 1 commit
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Peter Eastman committed
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- 09 Dec, 2022 1 commit
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Also remove trailing whitespace.
Jonathan King committed
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- 15 Nov, 2022 2 commits
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As to PDB 3TDZ, MK8 is 2-METHYL-L-NORLEUCINE, which is an isomer of LEU.
Ruibin Liu committed -
https://www.rcsb.org/ligand/5OW is based on LYS and appears in PDB 5EIG.
Ruibin Liu committed
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- 07 Apr, 2022 1 commit
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David W.H. Swenson committed
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- 30 Mar, 2022 1 commit
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Peter Eastman committed
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- 25 Jan, 2022 1 commit
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Peter Eastman committed
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- 05 Nov, 2021 1 commit
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Resolves openmm/pdbfixer#233.
Nuri Jung committed
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- 16 Sep, 2021 1 commit
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Peter Eastman committed
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- 09 Sep, 2021 1 commit
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Peter Eastman committed
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- 03 Sep, 2021 1 commit
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* Fix typos discovered by codespell * Revert changes to CI
Christian Clauss committed
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- 31 Aug, 2021 1 commit
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* Revamp PDBFixer testing * Use GitHub Actions to run a suite of tests * Switch from nose to pytest (nose has not been supported in years) * Download a PDB file and track it instead of fetching it during CI (RCSB has blocked testing frameworks in the past). * Add missing environment.yaml file * Try the workflow on my branch * Try to fix the pipeline * Stop building on jms-updates
Jason Swails committed
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- 28 Aug, 2021 1 commit
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Peter Eastman committed
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- 06 Jul, 2021 1 commit
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David W Wright committed
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- 10 Dec, 2020 2 commits
- 24 Nov, 2020 2 commits
- 09 Nov, 2020 2 commits
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Fixed 'See our manual' link
peastman committed -
TrianguloY committed
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- 12 Oct, 2020 1 commit
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Fixed box vectors for truncated octahedron
peastman committed
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- 07 Oct, 2020 1 commit
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peastman committed
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- 27 Feb, 2020 2 commits
- 02 Dec, 2019 1 commit
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maintain insertion codes
peastman committed
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- 01 Dec, 2019 1 commit
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Ivy Zhang committed
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- 09 Nov, 2019 1 commit
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Fixed exception loading PDBx/mmCIF files with missing blocks
peastman committed
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- 08 Nov, 2019 2 commits
- 04 Sep, 2019 2 commits
- 09 Aug, 2019 1 commit
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Improved handling of insertion codes
peastman committed
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- 07 Aug, 2019 1 commit
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peastman committed
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- 01 Dec, 2018 1 commit
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Fixed error when calling _matchResidue(). OpenMM now uses compiled functions
peastman committed
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- 30 Nov, 2018 2 commits
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João Rodrigues committed
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João Rodrigues committed
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- 04 Oct, 2018 1 commit
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Added a seed parameter to addMissingAtoms to allow reproducible results
peastman committed
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- 03 Oct, 2018 1 commit
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João Rodrigues committed
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- 17 Sep, 2018 1 commit
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Update usage as "prog filename [options]"
peastman committed
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