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Pull requests: mdtraj/mdtraj

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Pull requests list

Add compute_sdf function for spatial distribution function analysis
#2151 opened Mar 20, 2026 by SHervoe-Hansen Loading…
add mixed-line-ending hook to precommit prio-low
#2150 opened Mar 16, 2026 by jeremyleung521 Loading…
PDB: take care when CRYST1 is specified but empty fields for unit cell angles/lengths bug
#2137 opened Feb 10, 2026 by jeremyleung521 Loading… 1.12
1
3
Feature: Molecular Aggregation Analysis
#2125 opened Jan 16, 2026 by shehan807 Loading…
4
Add Pepsi-SAXS Module
#2121 opened Jan 14, 2026 by egreenberg7 Loading…
@mattwthompson
4
feat: deprecate delete_atom_by_index in favour of atom_slice
#2030 opened May 24, 2025 by RobertArbon Loading…
3
Add option for HDF5 openmm reporter to save forces
#1918 opened Aug 21, 2024 by andychenbruce Loading…
2
[DTRTrajectoryFile read_as_traj] read only n_frames
#1892 opened Jun 2, 2024 by OlivierBeq Loading…
8
Disable intrinsics when SIMD is not available
#1884 opened May 11, 2024 by natsukium Loading…
1
[compute_contacts] new option for optarg scheme="backbone", tests added
#1832 opened Nov 14, 2023 by gph82 Loading…
7
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