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pymol-open-source/testing/data
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Jarrett Johnson fafebb56d3 Improve peptide nucleic acid visualization 
Fixes #187
2026-03-10 22:28:14 -04:00
..
desmond
testLoad_map, testLoad_idx
2014-09-30 18:25:37 -04:00
mmtf
tests for 2.3.3
2019-08-21 11:06:58 +02:00
pdb.mirror/data/structures/divided/pdb
viewing, importing.fetch
2013-04-17 15:30:58 +02:00
phase
epymol.ph4
2018-07-30 10:09:35 +02:00
pqr
PYMOL-3064 PQR format variants
2018-06-07 16:04:33 +02:00
ter-records
PYMOL-3175 pdb_use_ter_records
2018-12-10 17:26:57 +01:00
1aon.pdb.gz
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
1bna.cif
Added DNA Seq and Non-canonical nucleoside test
2018-06-26 14:49:50 -04:00
1d_smiles.mae
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
1ehz-5.pdb
side_chain_helper tests
2015-06-18 11:09:39 -04:00
1hbb_entity_poly_seq.cif
PYMOL-2727
2016-03-03 12:21:43 -05:00
1hbb_pdbx_seq_one_letter_code-ins-scheme.cif
Fix dropped residues with cif_use_auth and inscodes
2026-02-21 01:16:36 -05:00
1hbb_pdbx_seq_one_letter_code-ins.cif
testMissingResIns
2019-12-09 14:18:17 +01:00
1hbb_pdbx_seq_one_letter_code.cif
PYMOL-2727
2016-03-03 12:21:43 -05:00
1k5e.cif
Added DNA Seq and Non-canonical nucleoside test
2018-06-26 14:49:50 -04:00
1molecule.mae
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
1oky-frag.pdb
add missing data files
2013-07-29 14:23:47 +02:00
1oky.pdb.gz
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
1pup.cif
Improve peptide nucleic acid visualization
2026-03-10 22:28:14 -04:00
1rna.cif
adding nucleic acid mutagenesis test
2018-06-25 17:11:11 -04:00
1rx1_176.pse.gz
PYMOL-2647: add tests for pse_binary_dump
2015-11-16 17:00:06 -05:00
1rx1_1766_bulk.pse.gz
PYMOL-2647: add tests for pse_binary_dump
2015-11-16 17:00:06 -05:00
1rx1.pdb
added performance/pdbloading.py test and data
2014-02-12 20:16:38 -05:00
1t46-frag.pdb
add missing data files
2013-07-29 14:23:47 +02:00
1ubq.xml.gz
pdbml, pdbqt, cml tests
2015-09-25 17:14:25 -04:00
1v5a-2models-1st-trunc.cif
add missing files
2015-05-15 13:25:41 -04:00
1v5a-3models.cif
cif loading tests
2014-06-14 16:29:31 +02:00
1x8x.mmtf.gz
MMTF loader HETATM test (#8)
2023-07-20 13:22:36 -04:00
2cas.dcd
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
2cas.pdb.gz
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
3njw.mmtf.gz
mmtf load test
2016-10-11 15:26:21 -04:00
4m4b-minimal-w-assembly.cif
assembly test
2015-05-18 22:32:22 -04:00
4rwb.mtz
PYMOL-2469 tests for mmpymolx
2015-10-14 17:20:04 -04:00
115d.bcif.gz
BinaryCIF Import Implementation (#353)
2024-06-05 00:01:49 -04:00
1519159.cif
add missing files
2015-05-15 13:25:41 -04:00
AC-1744-32bit.pse.gz
PYMOL-3225 PSE with negative (signed) atom flags
2019-04-01 13:54:46 +02:00
AC-1744-64bit.pse.gz
PYMOL-3225 PSE with negative (signed) atom flags
2019-04-01 13:54:46 +02:00
alignment.aln
PYMOL-376 seqalign
2018-10-25 12:08:07 +02:00
benzene.moe.gz
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
CAFINE.cif
add missing files
2015-05-15 13:25:41 -04:00
charmm.crd
CHARMM cor/cdr loading test SUPPORT-78892
2016-10-31 14:53:54 -04:00
chem_comp-fe.cif
chem_comp_cartn_use
2018-01-05 16:22:16 +01:00
cif_map.cif
Support CIF structure factors to Density Map (#455)
2025-05-13 01:10:54 -04:00
components-000-001-002.cif
add missing files
2015-05-15 13:25:41 -04:00
cryst1.mae
PYMOL-3036 MAE CRYST1 import
2018-04-09 08:09:42 +02:00
elements.mol
PYMOL-2975
2017-10-24 18:38:39 +02:00
elements.xyz
PYMOL-2975
2017-10-24 18:38:39 +02:00
embed.p1m
testLoadEmbedded
2016-07-13 16:45:32 -04:00
emd_1155.brix
testLoad_map, testLoad_idx
2014-09-30 18:25:37 -04:00
emd_1155.ccp4
missing data file emd_1155.ccp4
2014-05-22 10:32:37 -04:00
example.pqr
more file i/o
2014-09-24 16:42:50 -04:00
GLY.cml
pdbml, pdbqt, cml tests
2015-09-25 17:14:25 -04:00
h2o-elf-nstart-origin.mrc
use 'mrc' and 'map' extensions for Test3260
2019-12-04 15:37:55 +01:00
h2o-elf-nstart-skwtrn.ccp4
test for PYMOL-3260
2019-07-12 21:23:06 +02:00
h2o-elf-nstart.ccp4
test for PYMOL-3260
2019-07-12 21:23:06 +02:00
h2o-elf-skwtrn.ccp4
test for PYMOL-3260
2019-07-12 21:23:06 +02:00
h2o-elf.cube
testLoad_cube
2014-09-30 18:35:21 -04:00
heat1.crd
testLoadTOP
2015-04-20 18:40:22 -04:00
ice_IV.cif
cif loading tests
2014-06-14 16:29:31 +02:00
inscodes.cms
PYMOL-3163 CMS inscode test
2018-11-05 18:46:32 +01:00
labels.mae
MAE label import tests PYMOL-3544
2020-10-16 10:07:18 +02:00
ligs3d.mmd
more file i/o
2014-09-24 16:42:50 -04:00
ligs3d.mol2
testLoad_multi
2014-09-23 18:13:47 -04:00
ligs3d.pdb
testLoad_multi
2014-09-23 18:13:47 -04:00
ligs3d.sdf
remove data submodule, clean up some files
2013-03-29 12:24:47 +01:00
ligs3d.xyz
testLoad_multi
2014-09-23 18:13:47 -04:00
mapaligned.dx
dx maps
2018-02-12 13:46:50 +01:00
mapnumeric.dx
dx maps
2018-02-12 13:46:50 +01:00
mapskewed.dx
dx maps
2018-02-12 13:46:50 +01:00
MCRKY-Mg-Ca-Cl.gro
PYMOL-2988 elements from GRO files
2017-11-15 14:46:47 +01:00
multimae.maegz
PYMOL-3127 testLoadMae(multiplex, discrete)
2018-09-21 14:58:19 +02:00
NSC7810.pdbqt
pdbml, pdbqt, cml tests
2015-09-25 17:14:25 -04:00
pbc.mae
test for bonds with symmetry operators
2021-01-20 14:38:06 +01:00
repr.mae
PYMOL-1498
2013-07-05 21:57:37 +02:00
sampletrajectory.crd
more file i/o
2014-09-24 16:42:50 -04:00
sampletrajectory.dcd
more file i/o
2014-09-24 16:42:50 -04:00
sampletrajectory.gro
more file i/o
2014-09-24 16:42:50 -04:00
sampletrajectory.pdb
more api/importing.py tests
2013-07-16 10:02:16 +02:00
sampletrajectory.xtc
more file i/o
2014-09-24 16:42:50 -04:00
sia-alt-id.cif
Test for PYMOL-3470
2020-06-02 10:18:04 +02:00
small01.mol
test for PYMOL-1917
2014-07-03 18:01:30 -04:00
Structure_potential.vis
PYMOL-1441
2013-07-12 15:37:12 +02:00
subblock.mae
PYMOL-2838
2016-11-28 12:50:13 -05:00
surf2.vis
PYMOL-1441
2013-07-12 15:37:12 +02:00
surface.face
msms surface (vert/face) via molfile plugin
2016-11-04 19:02:27 -04:00
surface.vert
msms surface (vert/face) via molfile plugin
2016-11-04 19:02:27 -04:00
test_PHE_pentamer.ply.gz
add missing data file
2016-08-18 16:20:29 -04:00
TRPcage.top
testLoadTOP
2015-04-20 18:40:22 -04:00
ubiquitin.psf
psf, vasp
2015-04-24 17:10:52 -04:00
userlabels2.mae
add missing file (for 49a2e89a69) PYMOL-3153
2018-11-27 11:31:11 +01:00
v3000.sdf
PYMOL-1840 SDF/MOL V3000 import support
2016-06-08 14:56:00 -04:00
vasp.CHGCAR
psf, vasp
2015-04-24 17:10:52 -04:00
vasp.OUTCAR
psf, vasp
2015-04-24 17:10:52 -04:00
vasp.POSCAR
psf, vasp
2015-04-24 17:10:52 -04:00